4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine

C58H69N8O2+ — CID 58637401

About 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine

4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 58637401) has the molecular formula C58H69N8O2+ and a molecular weight of 910.24 g/mol. Its IUPAC name is 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine
• PubChem CID: 58637401
• Molecular Formula: C58H69N8O2+
• Molecular Weight: 910.24 g/mol
• Exact Mass: 909.55
• IUPAC Name: 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine
• SMILES: COc1ccc(N(C)c2ccc(N(C)/N=C/C3=[N+](CCCCCCN4c5ccccc5C(C)(C)C4/C=N/N(C)c4ccc(N(C)c5ccc(OC)cc5)cc4)c4ccccc4C3(C)C)cc2)cc1
• InChI: InChI=1S/C58H69N8O2/c1-57(2)51-19-13-15-21-53(51)65(55(57)41-59-63(7)47-27-23-43(24-28-47)61(5)45-31-35-49(67-9)36-32-45)39-17-11-12-18-40-66-54-22-16-14-20-52(54)58(3,4)56(66)42-60-64(8)48-29-25-44(26-30-48)62(6)46-33-37-50(68-10)38-34-46/h13-16,19-38,41-42,55H,11-12,17-18,39-40H2,1-10H3/q+1/b59-41+
• InChIKey: YYLQNHNIVNGCTH-JHVXDUGQSA-N
• XLogP: 12.59
• TPSA: 62.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.24
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine?

The IUPAC name of 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine (CID 58637401) is 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine is COc1ccc(N(C)c2ccc(N(C)/N=C/C3=[N+](CCCCCCN4c5ccccc5C(C)(C)C4/C=N/N(C)c4ccc(N(C)c5ccc(OC)cc5)cc4)c4ccccc4C3(C)C)cc2)cc1.

What is the InChIKey of 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine?

The InChIKey is YYLQNHNIVNGCTH-JHVXDUGQSA-N. The full InChI is InChI=1S/C58H69N8O2/c1-57(2)51-19-13-15-21-53(51)65(55(57)41-59-63(7)47-27-23-43(24-28-47)61(5)45-31-35-49(67-9)36-32-45)39-17-11-12-18-40-66-54-22-16-14-20-52(54)58(3,4)56(66)42-60-64(8)48-29-25-44(26-30-48)62(6)46-33-37-50(68-10)38-34-46/h13-16,19-38,41-42,55H,11-12,17-18,39-40H2,1-10H3/q+1/b59-41+.

What are the key properties of 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine?

4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 910.24 g/mol, XLogP of 12.59, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(E)-[1-[6-[2-[(E)-[[4-(4-methoxy-N-methylanilino)phenyl]-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexyl]-3,3-dimethyl-2H-indol-2-yl]methylideneamino]-1-N-(4-methoxyphenyl)-1-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 58637401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).