sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate

C21H41NaO4S — CID 101290334

IUPACsodium 2-[(E)-hept-1-enyl]tetradecyl sulfate
SMILESCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H42O4S.Na/c1-3-5-7-9-10-11-12-13-15-17-19-21(20-25-26(22,23)24)18-16-14-8-6-4-2;/h16,18,21H,3-15,17,19-20H2,1-2H3,(H,22,23,24);/q;+1/p-1/b18-16+;
InChIKeyPOWHVZBXHPZUSY-HYNBPGMHSA-M
MW412.61 g/mol
LogP3.53
Rot. Bonds19

About sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate

sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate (PubChem CID 101290334) has the molecular formula C21H41NaO4S and a molecular weight of 412.61 g/mol. Its IUPAC name is sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate.

Molecular Properties

Compound Namesodium 2-[(E)-hept-1-enyl]tetradecyl sulfate
PubChem CID101290334
Molecular FormulaC21H41NaO4S
Molecular Weight412.61 g/mol
Exact Mass412.26
IUPAC Namesodium 2-[(E)-hept-1-enyl]tetradecyl sulfate
SMILESCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H42O4S.Na/c1-3-5-7-9-10-11-12-13-15-17-19-21(20-25-26(22,23)24)18-16-14-8-6-4-2;/h16,18,21H,3-15,17,19-20H2,1-2H3,(H,22,23,24);/q;+1/p-1/b18-16+;
InChIKeyPOWHVZBXHPZUSY-HYNBPGMHSA-M
XLogP3.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate
CID 101288574
sodium 2-[(E)-non-1-enyl]dodecyl sulfate
CID 101290418
sodium [(E)-2-hexylhexadec-3-enyl] sulfate
CID 101289384
sodium [(E)-2-hexylhenicos-3-enyl] sulfate
CID 101289404
sodium [(E)-2-nonylicos-3-enyl] sulfate
CID 101289060
sodium [(E)-2-heptadecyldocos-3-enyl] sulfate
CID 101288614
sodium [(E)-2-nonyltridec-3-enyl] sulfate
CID 101289032
sodium [(E)-2-hexyltricos-3-enyl] sulfate
CID 101289412
sodium [(E)-2-decyltricos-3-enyl] sulfate
CID 101289124
sodium [(E)-2-dodecyltetradec-3-enyl] sulfate
CID 101289180
sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate
CID 101290394
potassium [(E)-2-pentadecyltetracos-3-enyl] sulfate
CID 101288568

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate?
The IUPAC name of sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate (CID 101290334) is sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate.
What is the SMILES notation for sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate?
The canonical SMILES for sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate is CCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate?
The InChIKey is POWHVZBXHPZUSY-HYNBPGMHSA-M. The full InChI is InChI=1S/C21H42O4S.Na/c1-3-5-7-9-10-11-12-13-15-17-19-21(20-25-26(22,23)24)18-16-14-8-6-4-2;/h16,18,21H,3-15,17,19-20H2,1-2H3,(H,22,23,24);/q;+1/p-1/b18-16+;.
What are the key properties of sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate?
sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate has a molecular weight of 412.61 g/mol, XLogP of 3.53, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate is sourced from PubChem (CID 101290334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).