2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate

C12H24N2O4S — CID 139345066

IUPAC2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate
SMILESCCCCCCCc1n(C)cc[n+]1C.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C12H23N2.H2O4S/c1-4-5-6-7-8-9-12-13(2)10-11-14(12)3;1-5(2,3)4/h10-11H,4-9H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyLCZLDZHOPKRSOV-UHFFFAOYSA-M
MW292.40 g/mol
LogP1.14
Rot. Bonds6

About 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate

2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate (PubChem CID 139345066) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate.

Molecular Properties

Compound Name2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate
PubChem CID139345066
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate
SMILESCCCCCCCc1n(C)cc[n+]1C.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C12H23N2.H2O4S/c1-4-5-6-7-8-9-12-13(2)10-11-14(12)3;1-5(2,3)4/h10-11H,4-9H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyLCZLDZHOPKRSOV-UHFFFAOYSA-M
XLogP1.14
TPSA89.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate
CID 88833205
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate?
The IUPAC name of 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate (CID 139345066) is 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate.
What is the SMILES notation for 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate?
The canonical SMILES for 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate is CCCCCCCc1n(C)cc[n+]1C.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate?
The InChIKey is LCZLDZHOPKRSOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.H2O4S/c1-4-5-6-7-8-9-12-13(2)10-11-14(12)3;1-5(2,3)4/h10-11H,4-9H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate?
2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate has a molecular weight of 292.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate is sourced from PubChem (CID 139345066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).