4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid

C35H42N7O4+ — CID 59616377

About 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid

4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 59616377) has the molecular formula C35H42N7O4+ and a molecular weight of 624.77 g/mol. Its IUPAC name is 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
• PubChem CID: 59616377
• Molecular Formula: C35H42N7O4+
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.33
• IUPAC Name: 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
• SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)O)n(C)c4)n(C)c3)c2c1
• InChI: InChI=1S/C35H41N7O4/c1-38(2)27-13-11-23-16-24-12-14-28(39(3)4)20-30(24)42(29(23)19-27)15-9-7-8-10-33(43)36-25-17-31(40(5)21-25)34(44)37-26-18-32(35(45)46)41(6)22-26/h11-14,16-22H,7-10,15H2,1-6H3,(H2-,36,37,43,44,45,46)/p+1
• InChIKey: ICGZBLFUGPFEBZ-UHFFFAOYSA-O
• XLogP: 5.24
• TPSA: 115.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

The IUPAC name of 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid (CID 59616377) is 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

The canonical SMILES for 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid is CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)O)n(C)c4)n(C)c3)c2c1.

What is the InChIKey of 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

The InChIKey is ICGZBLFUGPFEBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H41N7O4/c1-38(2)27-13-11-23-16-24-12-14-28(39(3)4)20-30(24)42(29(23)19-27)15-9-7-8-10-33(43)36-25-17-31(40(5)21-25)34(44)37-26-18-32(35(45)46)41(6)22-26/h11-14,16-22H,7-10,15H2,1-6H3,(H2-,36,37,43,44,45,46)/p+1.

What are the key properties of 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 624.77 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 59616377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).