3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

C41H72N10O+4 — CID 58150882

About 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (PubChem CID 58150882) has the molecular formula C41H72N10O+4 and a molecular weight of 721.10 g/mol. Its IUPAC name is 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
• PubChem CID: 58150882
• Molecular Formula: C41H72N10O+4
• Molecular Weight: 721.10 g/mol
• Exact Mass: 720.59
• IUPAC Name: 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCN(CCC[N+](C)(C)C)c1ccc(/N=C2\N=C(N)C(=O)C=C2Nc2ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2)cc1
• InChI: InChI=1S/C41H71N10O/c1-48(2,3)29-13-25-46(26-14-30-49(4,5)6)36-21-17-34(18-22-36)43-38-33-39(52)40(42)45-41(38)44-35-19-23-37(24-20-35)47(27-15-31-50(7,8)9)28-16-32-51(10,11)12/h17-24,33H,13-16,25-32H2,1-12H3,(H2-,42,43,44,45,52)/q+3/p+1
• InChIKey: QFNRJISUSCBFCX-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 86.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.10
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The IUPAC name of 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (CID 58150882) is 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

What is the SMILES notation for 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The canonical SMILES for 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is C[N+](C)(C)CCCN(CCC[N+](C)(C)C)c1ccc(/N=C2\N=C(N)C(=O)C=C2Nc2ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2)cc1.

What is the InChIKey of 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The InChIKey is QFNRJISUSCBFCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H71N10O/c1-48(2,3)29-13-25-46(26-14-30-49(4,5)6)36-21-17-34(18-22-36)43-38-33-39(52)40(42)45-41(38)44-35-19-23-37(24-20-35)47(27-15-31-50(7,8)9)28-16-32-51(10,11)12/h17-24,33H,13-16,25-32H2,1-12H3,(H2-,42,43,44,45,52)/q+3/p+1.

What are the key properties of 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium has a molecular weight of 721.10 g/mol, XLogP of 4.65, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is sourced from PubChem (CID 58150882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).