3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium

C36H71N2+ — CID 91240133

IUPAC3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)c1[nH]cc[n+]1CCC
InChIInChI=1S/C36H70N2/c1-4-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(36-37-32-34-38(36)33-6-3)30-28-26-24-22-20-16-14-12-10-8-5-2/h32,34-35H,4-31,33H2,1-3H3/p+1/t35-/m0/s1
InChIKeyNSUVMQVOIUMIOT-DHUJRADRSA-O
MW531.98 g/mol
LogP12.37
Rot. Bonds30

About 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium

3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium (PubChem CID 91240133) has the molecular formula C36H71N2+ and a molecular weight of 531.98 g/mol. Its IUPAC name is 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
PubChem CID91240133
Molecular FormulaC36H71N2+
Molecular Weight531.98 g/mol
Exact Mass531.56
IUPAC Name3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)c1[nH]cc[n+]1CCC
InChIInChI=1S/C36H70N2/c1-4-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(36-37-32-34-38(36)33-6-3)30-28-26-24-22-20-16-14-12-10-8-5-2/h32,34-35H,4-31,33H2,1-3H3/p+1/t35-/m0/s1
InChIKeyNSUVMQVOIUMIOT-DHUJRADRSA-O
XLogP12.37
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 512.37
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-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595
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 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium (CID 91240133) is 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)c1[nH]cc[n+]1CCC.
What is the InChIKey of 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
The InChIKey is NSUVMQVOIUMIOT-DHUJRADRSA-O. The full InChI is InChI=1S/C36H70N2/c1-4-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(36-37-32-34-38(36)33-6-3)30-28-26-24-22-20-16-14-12-10-8-5-2/h32,34-35H,4-31,33H2,1-3H3/p+1/t35-/m0/s1.
What are the key properties of 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium?
3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium has a molecular weight of 531.98 g/mol, XLogP of 12.37, 30 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 91240133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).