2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine

C38H54N3+ — CID 155550307

IUPAC2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine
SMILESCCCCCCCCCCCCCCCCCC1=[N+](c2ccccc2)CC(Nc2ccccc2)N1c1ccccc1
InChIInChI=1S/C38H54N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-38-40(35-28-21-17-22-29-35)33-37(39-34-26-19-16-20-27-34)41(38)36-30-23-18-24-31-36/h16-24,26-31,37,39H,2-15,25,32-33H2,1H3/q+1
InChIKeyQGKDBBJTIZETMX-UHFFFAOYSA-N
MW552.87 g/mol
LogP10.95
Rot. Bonds20

About 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine

2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine (PubChem CID 155550307) has the molecular formula C38H54N3+ and a molecular weight of 552.87 g/mol. Its IUPAC name is 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine.

Molecular Properties

Compound Name2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine
PubChem CID155550307
Molecular FormulaC38H54N3+
Molecular Weight552.87 g/mol
Exact Mass552.43
IUPAC Name2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine
SMILESCCCCCCCCCCCCCCCCCC1=[N+](c2ccccc2)CC(Nc2ccccc2)N1c1ccccc1
InChIInChI=1S/C38H54N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-38-40(35-28-21-17-22-29-35)33-37(39-34-26-19-16-20-27-34)41(38)36-30-23-18-24-31-36/h16-24,26-31,37,39H,2-15,25,32-33H2,1H3/q+1
InChIKeyQGKDBBJTIZETMX-UHFFFAOYSA-N
XLogP10.95
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-hexyl-N-[4-[(2R)-4-oxo-3-phenyl-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93123921
3-butyl-N,5-diphenyl-2,4-dihydro-1H-1,3,5-triazin-5-ium-6-amine
CID 2036482
5-hexyl-2,3-diphenyltetrazol-2-ium chloride
CID 15115086
N-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]aniline
CID 158118284
3,5-di(nonyl)-1-phenylpyridin-1-ium
CID 69394551
4-nonyl-1-phenylpyridin-1-ium
CID 69396166
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine?
The IUPAC name of 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine (CID 155550307) is 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine.
What is the SMILES notation for 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine?
The canonical SMILES for 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine is CCCCCCCCCCCCCCCCCC1=[N+](c2ccccc2)CC(Nc2ccccc2)N1c1ccccc1.
What is the InChIKey of 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine?
The InChIKey is QGKDBBJTIZETMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-38-40(35-28-21-17-22-29-35)33-37(39-34-26-19-16-20-27-34)41(38)36-30-23-18-24-31-36/h16-24,26-31,37,39H,2-15,25,32-33H2,1H3/q+1.
What are the key properties of 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine?
2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine has a molecular weight of 552.87 g/mol, XLogP of 10.95, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-N,1,3-triphenyl-4,5-dihydroimidazol-1-ium-4-amine is sourced from PubChem (CID 155550307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).