3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium

C35H53N2+ — CID 90819155

IUPAC3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(c1[nH]cc[n+]1CCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C35H52N2/c1-4-6-8-10-11-12-20-26-33(34-36-27-29-37(34)28-21-13-9-7-5-2)35(3,32-24-18-15-19-25-32)30-31-22-16-14-17-23-31/h14-19,22-25,27,29,33H,4-13,20-21,26,28,30H2,1-3H3/p+1
InChIKeySAVHZIFCSANWBM-UHFFFAOYSA-O
MW501.82 g/mol
LogP9.70
Rot. Bonds19

About 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium

3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium (PubChem CID 90819155) has the molecular formula C35H53N2+ and a molecular weight of 501.82 g/mol. Its IUPAC name is 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium
PubChem CID90819155
Molecular FormulaC35H53N2+
Molecular Weight501.82 g/mol
Exact Mass501.42
IUPAC Name3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(c1[nH]cc[n+]1CCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C35H52N2/c1-4-6-8-10-11-12-20-26-33(34-36-27-29-37(34)28-21-13-9-7-5-2)35(3,32-24-18-15-19-25-32)30-31-22-16-14-17-23-31/h14-19,22-25,27,29,33H,4-13,20-21,26,28,30H2,1-3H3/p+1
InChIKeySAVHZIFCSANWBM-UHFFFAOYSA-O
XLogP9.70
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.82
LogP ≤ 59.70
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-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
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 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium (CID 90819155) is 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCC(c1[nH]cc[n+]1CCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium?
The InChIKey is SAVHZIFCSANWBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H52N2/c1-4-6-8-10-11-12-20-26-33(34-36-27-29-37(34)28-21-13-9-7-5-2)35(3,32-24-18-15-19-25-32)30-31-22-16-14-17-23-31/h14-19,22-25,27,29,33H,4-13,20-21,26,28,30H2,1-3H3/p+1.
What are the key properties of 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium?
3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium has a molecular weight of 501.82 g/mol, XLogP of 9.70, 19 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 90819155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).