2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium

C32H47N2+ — CID 91519557

IUPAC2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium
SMILESCCCCCCCCC(c1[nH]cc[n+]1CCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H46N2/c1-4-6-8-9-10-17-23-30(31-33-24-26-34(31)25-18-7-5-2)32(3,29-21-15-12-16-22-29)27-28-19-13-11-14-20-28/h11-16,19-22,24,26,30H,4-10,17-18,23,25,27H2,1-3H3/p+1
InChIKeyWPSPAQJIESKINZ-UHFFFAOYSA-O
MW459.74 g/mol
LogP8.53
Rot. Bonds16

About 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium

2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium (PubChem CID 91519557) has the molecular formula C32H47N2+ and a molecular weight of 459.74 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium
PubChem CID91519557
Molecular FormulaC32H47N2+
Molecular Weight459.74 g/mol
Exact Mass459.37
IUPAC Name2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium
SMILESCCCCCCCCC(c1[nH]cc[n+]1CCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H46N2/c1-4-6-8-9-10-17-23-30(31-33-24-26-34(31)25-18-7-5-2)32(3,29-21-15-12-16-22-29)27-28-19-13-11-14-20-28/h11-16,19-22,24,26,30H,4-10,17-18,23,25,27H2,1-3H3/p+1
InChIKeyWPSPAQJIESKINZ-UHFFFAOYSA-O
XLogP8.53
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.74
LogP ≤ 58.53
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-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-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
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
2-(2-methyl-1,2-diphenylhexan-3-yl)-3-tridecyl-1H-imidazol-3-ium
CID 90741390
3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium
CID 90909716
2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium
CID 90852487

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
The IUPAC name of 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium (CID 91519557) is 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium is CCCCCCCCC(c1[nH]cc[n+]1CCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
The InChIKey is WPSPAQJIESKINZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H46N2/c1-4-6-8-9-10-17-23-30(31-33-24-26-34(31)25-18-7-5-2)32(3,29-21-15-12-16-22-29)27-28-19-13-11-14-20-28/h11-16,19-22,24,26,30H,4-10,17-18,23,25,27H2,1-3H3/p+1.
What are the key properties of 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium has a molecular weight of 459.74 g/mol, XLogP of 8.53, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium is sourced from PubChem (CID 91519557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).