sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate

C17H31N2NaO4S — CID 23670271

IUPACsodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate
SMILESCCCCCCCCCCCCc1cnc(CCOS(=O)(=O)[O-])[nH]1.[Na+]
InChIInChI=1S/C17H32N2O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-18-17(19-16)13-14-23-24(20,21)22;/h15H,2-14H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyWZJUBVNGDDUMKV-UHFFFAOYSA-M
MW382.50 g/mol
LogP0.90
Rot. Bonds15

About sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate

sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate (PubChem CID 23670271) has the molecular formula C17H31N2NaO4S and a molecular weight of 382.50 g/mol. Its IUPAC name is sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate
PubChem CID23670271
Molecular FormulaC17H31N2NaO4S
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Namesodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate
SMILESCCCCCCCCCCCCc1cnc(CCOS(=O)(=O)[O-])[nH]1.[Na+]
InChIInChI=1S/C17H32N2O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-18-17(19-16)13-14-23-24(20,21)22;/h15H,2-14H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyWZJUBVNGDDUMKV-UHFFFAOYSA-M
XLogP0.90
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2,5-dihexyl-1H-imidazole
CID 175376233
2-butyl-5-tetradecyl-1H-imidazole;nitric acid
CID 158622630
3-(5-hexyl-1H-imidazol-2-yl)propan-1-amine
CID 175786027
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
2-hexyl-5-methyl-1H-imidazole;sulfuric acid
CID 175268220
2-ethyl-5-[(Z)-octadec-9-enyl]-1H-imidazole
CID 175074966
sodium;ethoxyethane;hexyl sulfate
CID 88708735

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate?
The IUPAC name of sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate (CID 23670271) is sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate.
What is the SMILES notation for sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate?
The canonical SMILES for sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate is CCCCCCCCCCCCc1cnc(CCOS(=O)(=O)[O-])[nH]1.[Na+].
What is the InChIKey of sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate?
The InChIKey is WZJUBVNGDDUMKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32N2O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-18-17(19-16)13-14-23-24(20,21)22;/h15H,2-14H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate?
sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate has a molecular weight of 382.50 g/mol, XLogP of 0.90, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate is sourced from PubChem (CID 23670271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).