2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium

C27H45N2+ — CID 69395104

IUPAC2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium
SMILESCC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1-c1ccccc1
InChIInChI=1S/C27H44N2/c1-25(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-27-28-23-24-29(27)26-20-16-14-17-21-26/h14,16-17,20-21,23-25H,3-13,15,18-19,22H2,1-2H3/p+1
InChIKeyHPRSQFPXVIEBPY-UHFFFAOYSA-O
MW397.67 g/mol
LogP7.95
Rot. Bonds17

About 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium

2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium (PubChem CID 69395104) has the molecular formula C27H45N2+ and a molecular weight of 397.67 g/mol. Its IUPAC name is 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium
PubChem CID69395104
Molecular FormulaC27H45N2+
Molecular Weight397.67 g/mol
Exact Mass397.36
IUPAC Name2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium
SMILESCC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1-c1ccccc1
InChIInChI=1S/C27H44N2/c1-25(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-27-28-23-24-29(27)26-20-16-14-17-21-26/h14,16-17,20-21,23-25H,3-13,15,18-19,22H2,1-2H3/p+1
InChIKeyHPRSQFPXVIEBPY-UHFFFAOYSA-O
XLogP7.95
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
CID 91236468
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
CID 90889143
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine
CID 173083301

Frequently Asked Questions

What is the IUPAC name of 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium?
The IUPAC name of 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium (CID 69395104) is 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium is CC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1-c1ccccc1.
What is the InChIKey of 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium?
The InChIKey is HPRSQFPXVIEBPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H44N2/c1-25(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-27-28-23-24-29(27)26-20-16-14-17-21-26/h14,16-17,20-21,23-25H,3-13,15,18-19,22H2,1-2H3/p+1.
What are the key properties of 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium?
2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium has a molecular weight of 397.67 g/mol, XLogP of 7.95, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium is sourced from PubChem (CID 69395104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).