3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium

C38H59N2+ — CID 90909716

IUPAC3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C38H58N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31-40-32-30-39-37(40)36(5-2)38(3,35-28-23-20-24-29-35)33-34-26-21-19-22-27-34/h19-24,26-30,32,36H,4-18,25,31,33H2,1-3H3/p+1
InChIKeyDZMPJNBFWWWJIW-UHFFFAOYSA-O
MW543.90 g/mol
LogP10.87
Rot. Bonds22

About 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium

3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium (PubChem CID 90909716) has the molecular formula C38H59N2+ and a molecular weight of 543.90 g/mol. Its IUPAC name is 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium
PubChem CID90909716
Molecular FormulaC38H59N2+
Molecular Weight543.90 g/mol
Exact Mass543.47
IUPAC Name3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C38H58N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31-40-32-30-39-37(40)36(5-2)38(3,35-28-23-20-24-29-35)33-34-26-21-19-22-27-34/h19-24,26-30,32,36H,4-18,25,31,33H2,1-3H3/p+1
InChIKeyDZMPJNBFWWWJIW-UHFFFAOYSA-O
XLogP10.87
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 510.87
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

2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium
CID 90852487
2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium
CID 91369878
3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium
CID 90819155
3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium
CID 91186468
2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91241520
2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91519557
2-(2-methyl-1,2-diphenyltridecan-3-yl)-3-nonyl-1H-imidazol-3-ium
CID 90993905
3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium
CID 91087582
2-(2-methyl-1,2-diphenylhexan-3-yl)-3-tridecyl-1H-imidazol-3-ium
CID 90741390
3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium
CID 91046222
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-propyl-1H-imidazol-3-ium
CID 91536510
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-3-propyl-1H-imidazol-3-ium
CID 90912693

Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium (CID 90909716) is 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium?
The InChIKey is DZMPJNBFWWWJIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H58N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31-40-32-30-39-37(40)36(5-2)38(3,35-28-23-20-24-29-35)33-34-26-21-19-22-27-34/h19-24,26-30,32,36H,4-18,25,31,33H2,1-3H3/p+1.
What are the key properties of 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium?
3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium has a molecular weight of 543.90 g/mol, XLogP of 10.87, 22 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 90909716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).