1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide

C30H44BrN3O2 — CID 44889171

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCCCCCC)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H43N3O2.BrH/c1-8-9-10-11-14-17-32-24-15-12-13-16-25(24)33(28(32)31)20-26(34)21-18-22(29(2,3)4)27(35)23(19-21)30(5,6)7;/h12-13,15-16,18-19,31,35H,8-11,14,17,20H2,1-7H3;1H/b31-28+;
InChIKeyMWYLXYGEPHRPMU-KAHIUYCRSA-N
MW558.61 g/mol
LogP7.65
Rot. Bonds9

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide (PubChem CID 44889171) has the molecular formula C30H44BrN3O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
PubChem CID44889171
Molecular FormulaC30H44BrN3O2
Molecular Weight558.61 g/mol
Exact Mass557.26
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCCCCCC)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H43N3O2.BrH/c1-8-9-10-11-14-17-32-24-15-12-13-16-25(24)33(28(32)31)20-26(34)21-18-22(29(2,3)4)27(35)23(19-21)30(5,6)7;/h12-13,15-16,18-19,31,35H,8-11,14,17,20H2,1-7H3;1H/b31-28+;
InChIKeyMWYLXYGEPHRPMU-KAHIUYCRSA-N
XLogP7.65
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide (CID 44889171) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(CCCCCCC)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The InChIKey is MWYLXYGEPHRPMU-KAHIUYCRSA-N. The full InChI is InChI=1S/C30H43N3O2.BrH/c1-8-9-10-11-14-17-32-24-15-12-13-16-25(24)33(28(32)31)20-26(34)21-18-22(29(2,3)4)27(35)23(19-21)30(5,6)7;/h12-13,15-16,18-19,31,35H,8-11,14,17,20H2,1-7H3;1H/b31-28+;.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide has a molecular weight of 558.61 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 44889171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).