1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium

C23H45N2S+ — CID 19965738

IUPAC1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCSC(C)Cn1cc[n+](C)c1
InChIInChI=1S/C23H45N2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23(2)21-25-19-18-24(3)22-25/h18-19,22-23H,4-17,20-21H2,1-3H3/q+1
InChIKeyVOJATVFEBGOYON-UHFFFAOYSA-N
MW381.69 g/mol
LogP6.92
Rot. Bonds18

About 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium

1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium (PubChem CID 19965738) has the molecular formula C23H45N2S+ and a molecular weight of 381.69 g/mol. Its IUPAC name is 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium
PubChem CID19965738
Molecular FormulaC23H45N2S+
Molecular Weight381.69 g/mol
Exact Mass381.33
IUPAC Name1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCSC(C)Cn1cc[n+](C)c1
InChIInChI=1S/C23H45N2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23(2)21-25-19-18-24(3)22-25/h18-19,22-23H,4-17,20-21H2,1-3H3/q+1
InChIKeyVOJATVFEBGOYON-UHFFFAOYSA-N
XLogP6.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium (CID 19965738) is 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCSC(C)Cn1cc[n+](C)c1.
What is the InChIKey of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium?
The InChIKey is VOJATVFEBGOYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23(2)21-25-19-18-24(3)22-25/h18-19,22-23H,4-17,20-21H2,1-3H3/q+1.
What are the key properties of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium?
1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium has a molecular weight of 381.69 g/mol, XLogP of 6.92, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 19965738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).