trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine

C30H35N3P+ — CID 11678365

IUPACtrans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine
SMILESCC(C)[n+]1cc(-c2ccccc2)n([C@@H]2CCCC[C@H]2NP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H35N3P/c1-24(2)32-22-30(25-14-6-3-7-15-25)33(23-32)29-21-13-12-20-28(29)31-34(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,22-24,28-29,31H,12-13,20-21H2,1-2H3/q+1/t28-,29-/m1/s1
InChIKeyFXTHMECLSRCLBR-FQLXRVMXSA-N
MW468.61 g/mol
LogP6.14
Rot. Bonds7

About trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine

trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine (PubChem CID 11678365) has the molecular formula C30H35N3P+ and a molecular weight of 468.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine
PubChem CID11678365
Molecular FormulaC30H35N3P+
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Nametrans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine
SMILESCC(C)[n+]1cc(-c2ccccc2)n([C@@H]2CCCC[C@H]2NP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H35N3P/c1-24(2)32-22-30(25-14-6-3-7-15-25)33(23-32)29-21-13-12-20-28(29)31-34(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,22-24,28-29,31H,12-13,20-21H2,1-2H3/q+1/t28-,29-/m1/s1
InChIKeyFXTHMECLSRCLBR-FQLXRVMXSA-N
XLogP6.14
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine (CID 11678365) is trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine is CC(C)[n+]1cc(-c2ccccc2)n([C@@H]2CCCC[C@H]2NP(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine?
The InChIKey is FXTHMECLSRCLBR-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H35N3P/c1-24(2)32-22-30(25-14-6-3-7-15-25)33(23-32)29-21-13-12-20-28(29)31-34(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,22-24,28-29,31H,12-13,20-21H2,1-2H3/q+1/t28-,29-/m1/s1.
What are the key properties of trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine?
trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine has a molecular weight of 468.61 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-diphenylphosphanyl-2-(5-phenyl-3-propan-2-ylimidazol-3-ium-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 11678365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).