3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride

C61H79ClN6O6 — CID 173115420

About 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride

3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride (PubChem CID 173115420) has the molecular formula C61H79ClN6O6 and a molecular weight of 1027.79 g/mol. Its IUPAC name is 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride
• PubChem CID: 173115420
• Molecular Formula: C61H79ClN6O6
• Molecular Weight: 1027.79 g/mol
• Exact Mass: 1026.57
• IUPAC Name: 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride
• SMILES: C=CC1=C(C)C(C=c2[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.CCCCCCCCCCc1ccc(CCCCCCCCCC)c(C#N)c1C#N.Cl
• InChI: InChI=1S/C33H34N4O6.C28H44N2.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;1-3-5-7-9-11-13-15-17-19-25-21-22-26(28(24-30)27(25)23-29)20-18-16-14-12-10-8-6-4-2;/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41);21-22H,3-20H2,1-2H3;1H/b24-13?,27-14-,28-15-
• InChIKey: RCUYYFQJODYRBW-BIGIZBJWSA-N
• XLogP: 12.28
• TPSA: 212.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.79
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride?

The IUPAC name of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride (CID 173115420) is 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride.

What is the SMILES notation for 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride?

The canonical SMILES for 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride is C=CC1=C(C)C(C=c2[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.CCCCCCCCCCc1ccc(CCCCCCCCCC)c(C#N)c1C#N.Cl.

What is the InChIKey of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride?

The InChIKey is RCUYYFQJODYRBW-BIGIZBJWSA-N. The full InChI is InChI=1S/C33H34N4O6.C28H44N2.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;1-3-5-7-9-11-13-15-17-19-25-21-22-26(28(24-30)27(25)23-29)20-18-16-14-12-10-8-6-4-2;/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41);21-22H,3-20H2,1-2H3;1H/b24-13?,27-14-,28-15-;;.

What are the key properties of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride?

3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride has a molecular weight of 1027.79 g/mol, XLogP of 12.28, 29 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;3,6-didecylbenzene-1,2-dicarbonitrile;hydrochloride is sourced from PubChem (CID 173115420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).