2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol

C32H42N3O+ — CID 102444316

IUPAC2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol
SMILESCc1cc(C)c(-n2c[n+](CCNc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3ccccc32)c(C)c1
InChIInChI=1S/C32H41N3O/c1-21-16-22(2)29(23(3)17-21)35-20-34(27-12-10-11-13-28(27)35)15-14-33-26-19-24(31(4,5)6)18-25(30(26)36)32(7,8)9/h10-13,16-20,33H,14-15H2,1-9H3/p+1
InChIKeyVFBJSQRWFUNDHT-UHFFFAOYSA-O
MW484.71 g/mol
LogP7.26
Rot. Bonds5

About 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol

2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol (PubChem CID 102444316) has the molecular formula C32H42N3O+ and a molecular weight of 484.71 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol
PubChem CID102444316
Molecular FormulaC32H42N3O+
Molecular Weight484.71 g/mol
Exact Mass484.33
IUPAC Name2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol
SMILESCc1cc(C)c(-n2c[n+](CCNc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3ccccc32)c(C)c1
InChIInChI=1S/C32H41N3O/c1-21-16-22(2)29(23(3)17-21)35-20-34(27-12-10-11-13-28(27)35)15-14-33-26-19-24(31(4,5)6)18-25(30(26)36)32(7,8)9/h10-13,16-20,33H,14-15H2,1-9H3/p+1
InChIKeyVFBJSQRWFUNDHT-UHFFFAOYSA-O
XLogP7.26
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol (CID 102444316) is 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol is Cc1cc(C)c(-n2c[n+](CCNc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3ccccc32)c(C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol?
The InChIKey is VFBJSQRWFUNDHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H41N3O/c1-21-16-22(2)29(23(3)17-21)35-20-34(27-12-10-11-13-28(27)35)15-14-33-26-19-24(31(4,5)6)18-25(30(26)36)32(7,8)9/h10-13,16-20,33H,14-15H2,1-9H3/p+1.
What are the key properties of 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol?
2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol has a molecular weight of 484.71 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol is sourced from PubChem (CID 102444316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).