3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium

C36H61N8O+3 — CID 142375428

IUPAC3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNc1ccc(Nc2cc(Nc3ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3)c(O)cc2N)cc1
InChIInChI=1S/C36H60N8O/c1-42(2,3)24-10-21-38-29-13-15-30(16-14-29)39-34-28-35(36(45)27-33(34)37)40-31-17-19-32(20-18-31)41(22-11-25-43(4,5)6)23-12-26-44(7,8)9/h13-20,27-28,38-40H,10-12,21-26,37H2,1-9H3/q+2/p+1
InChIKeyLWRKSVNYWSFFKF-UHFFFAOYSA-O
MW621.94 g/mol
LogP5.97
Rot. Bonds18

About 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium

3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium (PubChem CID 142375428) has the molecular formula C36H61N8O+3 and a molecular weight of 621.94 g/mol. Its IUPAC name is 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium
PubChem CID142375428
Molecular FormulaC36H61N8O+3
Molecular Weight621.94 g/mol
Exact Mass621.50
IUPAC Name3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNc1ccc(Nc2cc(Nc3ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3)c(O)cc2N)cc1
InChIInChI=1S/C36H60N8O/c1-42(2,3)24-10-21-38-29-13-15-30(16-14-29)39-34-28-35(36(45)27-33(34)37)40-31-17-19-32(20-18-31)41(22-11-25-43(4,5)6)23-12-26-44(7,8)9/h13-20,27-28,38-40H,10-12,21-26,37H2,1-9H3/q+2/p+1
InChIKeyLWRKSVNYWSFFKF-UHFFFAOYSA-O
XLogP5.97
TPSA85.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.94
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium?
The IUPAC name of 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium (CID 142375428) is 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium is C[N+](C)(C)CCCNc1ccc(Nc2cc(Nc3ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3)c(O)cc2N)cc1.
What is the InChIKey of 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium?
The InChIKey is LWRKSVNYWSFFKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H60N8O/c1-42(2,3)24-10-21-38-29-13-15-30(16-14-29)39-34-28-35(36(45)27-33(34)37)40-31-17-19-32(20-18-31)41(22-11-25-43(4,5)6)23-12-26-44(7,8)9/h13-20,27-28,38-40H,10-12,21-26,37H2,1-9H3/q+2/p+1.
What are the key properties of 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium?
3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium has a molecular weight of 621.94 g/mol, XLogP of 5.97, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium is sourced from PubChem (CID 142375428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).