2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium

C31H61N2+ — CID 91303595

IUPAC2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H](CCCCCCCC)c1[nH]cc[n+]1CCC
InChIInChI=1S/C31H60N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30(25-23-21-12-10-8-5-2)31-32-27-29-33(31)28-6-3/h27,29-30H,4-26,28H2,1-3H3/p+1/t30-/m0/s1
InChIKeyHPFCNPKNUJDJCO-PMERELPUSA-O
MW461.84 g/mol
LogP10.42
Rot. Bonds25

About 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium

2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium (PubChem CID 91303595) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
PubChem CID91303595
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H](CCCCCCCC)c1[nH]cc[n+]1CCC
InChIInChI=1S/C31H60N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30(25-23-21-12-10-8-5-2)31-32-27-29-33(31)28-6-3/h27,29-30H,4-26,28H2,1-3H3/p+1/t30-/m0/s1
InChIKeyHPFCNPKNUJDJCO-PMERELPUSA-O
XLogP10.42
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 510.42
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-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 91240133
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
CID 91092796
2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
CID 90886685
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
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91596741
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium?
The IUPAC name of 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium (CID 91303595) is 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium?
The canonical SMILES for 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC[C@H](CCCCCCCC)c1[nH]cc[n+]1CCC.
What is the InChIKey of 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium?
The InChIKey is HPFCNPKNUJDJCO-PMERELPUSA-O. The full InChI is InChI=1S/C31H60N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30(25-23-21-12-10-8-5-2)31-32-27-29-33(31)28-6-3/h27,29-30H,4-26,28H2,1-3H3/p+1/t30-/m0/s1.
What are the key properties of 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium?
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium has a molecular weight of 461.84 g/mol, XLogP of 10.42, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium is sourced from PubChem (CID 91303595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).