1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium

C27H45N2+ — CID 91035347

IUPAC1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCC[C@@H](c1ccccc1)[n+]1ccn(C(C)C)c1
InChIInChI=1S/C27H45N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27(26-19-16-15-17-20-26)29-23-22-28(24-29)25(2)3/h15-17,19-20,22-25,27H,4-14,18,21H2,1-3H3/q+1/t27-/m0/s1
InChIKeyZCOYDLGBZVLUCS-MHZLTWQESA-N
MW397.67 g/mol
LogP8.04
Rot. Bonds16

About 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium

1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium (PubChem CID 91035347) has the molecular formula C27H45N2+ and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium
PubChem CID91035347
Molecular FormulaC27H45N2+
Molecular Weight397.67 g/mol
Exact Mass397.36
IUPAC Name1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCC[C@@H](c1ccccc1)[n+]1ccn(C(C)C)c1
InChIInChI=1S/C27H45N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27(26-19-16-15-17-20-26)29-23-22-28(24-29)25(2)3/h15-17,19-20,22-25,27H,4-14,18,21H2,1-3H3/q+1/t27-/m0/s1
InChIKeyZCOYDLGBZVLUCS-MHZLTWQESA-N
XLogP8.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethyl-dimethyl-(1-phenylpentadecyl)azanium
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ethyl-dimethyl-(1-phenylhenicosyl)azanium
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium (CID 91035347) is 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCC[C@@H](c1ccccc1)[n+]1ccn(C(C)C)c1.
What is the InChIKey of 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium?
The InChIKey is ZCOYDLGBZVLUCS-MHZLTWQESA-N. The full InChI is InChI=1S/C27H45N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27(26-19-16-15-17-20-26)29-23-22-28(24-29)25(2)3/h15-17,19-20,22-25,27H,4-14,18,21H2,1-3H3/q+1/t27-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium?
1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium has a molecular weight of 397.67 g/mol, XLogP of 8.04, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 91035347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).