2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium

C34H59N2+ — CID 91236468

IUPAC2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCCCCC)c1[nH]cc[n+]1-c1ccccc1
InChIInChI=1S/C34H58N2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-27-32(26-22-8-6-4-2)34-35-30-31-36(34)33-28-24-21-25-29-33/h21,24-25,28-32H,3-20,22-23,26-27H2,1-2H3/p+1/t32-/m0/s1
InChIKeySMMDXVHWUAVARO-YTTGMZPUSA-O
MW495.86 g/mol
LogP11.00
Rot. Bonds24

About 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium

2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium (PubChem CID 91236468) has the molecular formula C34H59N2+ and a molecular weight of 495.86 g/mol. Its IUPAC name is 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
PubChem CID91236468
Molecular FormulaC34H59N2+
Molecular Weight495.86 g/mol
Exact Mass495.47
IUPAC Name2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCCCCC)c1[nH]cc[n+]1-c1ccccc1
InChIInChI=1S/C34H58N2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-27-32(26-22-8-6-4-2)34-35-30-31-36(34)33-28-24-21-25-29-33/h21,24-25,28-32H,3-20,22-23,26-27H2,1-2H3/p+1/t32-/m0/s1
InChIKeySMMDXVHWUAVARO-YTTGMZPUSA-O
XLogP11.00
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 511.00
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-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91596741
3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
CID 91073906
3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
CID 69408959
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium
CID 90730857
2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91469417
3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 90832823
2-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90857825

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium?
The IUPAC name of 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium (CID 91236468) is 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium?
The canonical SMILES for 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[C@H](CCCCCC)c1[nH]cc[n+]1-c1ccccc1.
What is the InChIKey of 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium?
The InChIKey is SMMDXVHWUAVARO-YTTGMZPUSA-O. The full InChI is InChI=1S/C34H58N2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-27-32(26-22-8-6-4-2)34-35-30-31-36(34)33-28-24-21-25-29-33/h21,24-25,28-32H,3-20,22-23,26-27H2,1-2H3/p+1/t32-/m0/s1.
What are the key properties of 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium?
2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium has a molecular weight of 495.86 g/mol, XLogP of 11.00, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium is sourced from PubChem (CID 91236468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).