1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine

C18H19N3O — CID 657546

IUPAC1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine
SMILES[O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIInChI=1S/C18H19N3O/c22-21-17-10-9-15(19-14-7-3-1-4-8-14)13-16(17)20-18(21)11-5-2-6-12-18/h1,3-4,7-10,13,19H,2,5-6,11-12H2
InChIKeyQEKYDTGXFOVMRB-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.71
Rot. Bonds2

About 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine

1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine (PubChem CID 657546) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine.

Molecular Properties

Compound Name1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine
PubChem CID657546
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine
SMILES[O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIInChI=1S/C18H19N3O/c22-21-17-10-9-15(19-14-7-3-1-4-8-14)13-16(17)20-18(21)11-5-2-6-12-18/h1,3-4,7-10,13,19H,2,5-6,11-12H2
InChIKeyQEKYDTGXFOVMRB-UHFFFAOYSA-N
XLogP2.71
TPSA50.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine?
The IUPAC name of 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine (CID 657546) is 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine.
What is the SMILES notation for 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine?
The canonical SMILES for 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine is [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2.
What is the InChIKey of 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine?
The InChIKey is QEKYDTGXFOVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c22-21-17-10-9-15(19-14-7-3-1-4-8-14)13-16(17)20-18(21)11-5-2-6-12-18/h1,3-4,7-10,13,19H,2,5-6,11-12H2.
What are the key properties of 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine?
1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine has a molecular weight of 293.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-phenylspiro[benzimidazol-1-ium-2,1'-cyclohexane]-5-amine is sourced from PubChem (CID 657546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).