dodecyl sulfate;1-methyl-3-propylimidazol-1-ium

C19H38N2O4S — CID 139251010

IUPACdodecyl sulfate;1-methyl-3-propylimidazol-1-ium
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCn1cc[n+](C)c1
InChIInChI=1S/C12H26O4S.C7H13N2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-9-6-5-8(2)7-9/h2-12H2,1H3,(H,13,14,15);5-7H,3-4H2,1-2H3/q;+1/p-1
InChIKeyKDVYNQLCGQXLLU-UHFFFAOYSA-M
MW390.59 g/mol
LogP4.11
Rot. Bonds14

About dodecyl sulfate;1-methyl-3-propylimidazol-1-ium

dodecyl sulfate;1-methyl-3-propylimidazol-1-ium (PubChem CID 139251010) has the molecular formula C19H38N2O4S and a molecular weight of 390.59 g/mol. Its IUPAC name is dodecyl sulfate;1-methyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Namedodecyl sulfate;1-methyl-3-propylimidazol-1-ium
PubChem CID139251010
Molecular FormulaC19H38N2O4S
Molecular Weight390.59 g/mol
Exact Mass390.26
IUPAC Namedodecyl sulfate;1-methyl-3-propylimidazol-1-ium
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCn1cc[n+](C)c1
InChIInChI=1S/C12H26O4S.C7H13N2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-9-6-5-8(2)7-9/h2-12H2,1H3,(H,13,14,15);5-7H,3-4H2,1-2H3/q;+1/p-1
InChIKeyKDVYNQLCGQXLLU-UHFFFAOYSA-M
XLogP4.11
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of dodecyl sulfate;1-methyl-3-propylimidazol-1-ium?
The IUPAC name of dodecyl sulfate;1-methyl-3-propylimidazol-1-ium (CID 139251010) is dodecyl sulfate;1-methyl-3-propylimidazol-1-ium.
What is the SMILES notation for dodecyl sulfate;1-methyl-3-propylimidazol-1-ium?
The canonical SMILES for dodecyl sulfate;1-methyl-3-propylimidazol-1-ium is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCn1cc[n+](C)c1.
What is the InChIKey of dodecyl sulfate;1-methyl-3-propylimidazol-1-ium?
The InChIKey is KDVYNQLCGQXLLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C7H13N2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-9-6-5-8(2)7-9/h2-12H2,1H3,(H,13,14,15);5-7H,3-4H2,1-2H3/q;+1/p-1.
What are the key properties of dodecyl sulfate;1-methyl-3-propylimidazol-1-ium?
dodecyl sulfate;1-methyl-3-propylimidazol-1-ium has a molecular weight of 390.59 g/mol, XLogP of 4.11, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl sulfate;1-methyl-3-propylimidazol-1-ium is sourced from PubChem (CID 139251010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).