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

C23H45BrN2S — CID 19965737

IUPAC1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCSC(C)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C23H45N2S.BrH/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;1H/q+1;/p-1
InChIKeyXGABVGJTHYDNBU-UHFFFAOYSA-M
MW461.60 g/mol
LogP3.92
Rot. Bonds18

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

1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide (PubChem CID 19965737) has the molecular formula C23H45BrN2S and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide
PubChem CID19965737
Molecular FormulaC23H45BrN2S
Molecular Weight461.60 g/mol
Exact Mass460.25
IUPAC Name1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCSC(C)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C23H45N2S.BrH/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;1H/q+1;/p-1
InChIKeyXGABVGJTHYDNBU-UHFFFAOYSA-M
XLogP3.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide?
The IUPAC name of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide (CID 19965737) is 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide.
What is the SMILES notation for 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide?
The canonical SMILES for 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide is CCCCCCCCCCCCCCCCSC(C)Cn1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide?
The InChIKey is XGABVGJTHYDNBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H45N2S.BrH/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;1H/q+1;/p-1.
What are the key properties of 1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide?
1-(2-hexadecylsulfanylpropyl)-3-methylimidazol-3-ium bromide has a molecular weight of 461.60 g/mol, XLogP of 3.92, 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 bromide is sourced from PubChem (CID 19965737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).