for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | -0.9 |
|---|
| Canonical Smiles | CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br |
|---|---|
| IUPAC Name | 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide |
| InChIKey | RXOVOXFAAGIKDQ-UHFFFAOYSA-N |
| INCHI | 1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35) |
| Isomeric SMILES | CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br |
| Molecular Weight | 723.6 |
| Reaxy-Rn | 25322054 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25322054&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | N-arylamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-arylamides |
| Alternative Parents | 2-heteroaryl carboxamides Pyrrole carboxamides N-methylpyrroles Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Vinyl bromides Azacyclic compounds Bromoalkenes Carboximidamides Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organobromides Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - N-methylpyrrole - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Bromoalkene - Haloalkene - Organoheterocyclic compound - Vinyl bromide - Vinyl halide - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 723.600 g/mol |
|---|---|
| XLogP3 | -0.900 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 12 |
| Exact Mass | 722.204 Da |
| Monoisotopic Mass | 722.204 Da |
| Topological Polar Surface Area | 230.000 Ų |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Complexity | 1280.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
