3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

C42H74N8O2+4 — CID 143820234

About 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (PubChem CID 143820234) has the molecular formula C42H74N8O2+4 and a molecular weight of 723.11 g/mol. Its IUPAC name is 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
• PubChem CID: 143820234
• Molecular Formula: C42H74N8O2+4
• Molecular Weight: 723.11 g/mol
• Exact Mass: 722.59
• IUPAC Name: 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
• SMILES: Cc1c(O)c(Nc2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)cc(Nc2ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2)c1O
• InChI: InChI=1S/C42H71N8O2/c1-34-41(51)39(43-35-17-21-37(22-18-35)46(26-13-25-45(2)3)27-14-30-48(4,5)6)33-40(42(34)52)44-36-19-23-38(24-20-36)47(28-15-31-49(7,8)9)29-16-32-50(10,11)12/h17-24,33,43-44H,13-16,25-32H2,1-12H3/q+1/p+3
• InChIKey: ZEJCVXOOLKHZFY-UHFFFAOYSA-Q
• XLogP: 5.33
• TPSA: 75.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.11
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The IUPAC name of 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (CID 143820234) is 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

What is the SMILES notation for 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The canonical SMILES for 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is Cc1c(O)c(Nc2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)cc(Nc2ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2)c1O.

What is the InChIKey of 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The InChIKey is ZEJCVXOOLKHZFY-UHFFFAOYSA-Q. The full InChI is InChI=1S/C42H71N8O2/c1-34-41(51)39(43-35-17-21-37(22-18-35)46(26-13-25-45(2)3)27-14-30-48(4,5)6)33-40(42(34)52)44-36-19-23-38(24-20-36)47(28-15-31-49(7,8)9)29-16-32-50(10,11)12/h17-24,33,43-44H,13-16,25-32H2,1-12H3/q+1/p+3.

What are the key properties of 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium has a molecular weight of 723.11 g/mol, XLogP of 5.33, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is sourced from PubChem (CID 143820234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).