azanium [(Z)-2-oxononadec-10-enyl] sulfate

C19H39NO5S — CID 141405740

IUPACazanium [(Z)-2-oxononadec-10-enyl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C19H36O5S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18-24-25(21,22)23;/h9-10H,2-8,11-18H2,1H3,(H,21,22,23);1H3/b10-9-;
InChIKeyKAOJKNGZKCBJDX-KVVVOXFISA-N
MW393.59 g/mol
LogP5.45
Rot. Bonds18

About azanium [(Z)-2-oxononadec-10-enyl] sulfate

azanium [(Z)-2-oxononadec-10-enyl] sulfate (PubChem CID 141405740) has the molecular formula C19H39NO5S and a molecular weight of 393.59 g/mol. Its IUPAC name is azanium [(Z)-2-oxononadec-10-enyl] sulfate.

Molecular Properties

Compound Nameazanium [(Z)-2-oxononadec-10-enyl] sulfate
PubChem CID141405740
Molecular FormulaC19H39NO5S
Molecular Weight393.59 g/mol
Exact Mass393.25
IUPAC Nameazanium [(Z)-2-oxononadec-10-enyl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C19H36O5S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18-24-25(21,22)23;/h9-10H,2-8,11-18H2,1H3,(H,21,22,23);1H3/b10-9-;
InChIKeyKAOJKNGZKCBJDX-KVVVOXFISA-N
XLogP5.45
TPSA120.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
CID 87327910
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium hexadec-9-enoyl sulfate
CID 173151539
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
CID 162353879
2-oxotridecyl hydrogen sulfate
CID 87105845
(E)-nonadec-12-en-9-one
CID 15584258
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
hexacosa-17,20-dien-9-one
CID 163047379

Frequently Asked Questions

What is the IUPAC name of azanium [(Z)-2-oxononadec-10-enyl] sulfate?
The IUPAC name of azanium [(Z)-2-oxononadec-10-enyl] sulfate (CID 141405740) is azanium [(Z)-2-oxononadec-10-enyl] sulfate.
What is the SMILES notation for azanium [(Z)-2-oxononadec-10-enyl] sulfate?
The canonical SMILES for azanium [(Z)-2-oxononadec-10-enyl] sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)COS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium [(Z)-2-oxononadec-10-enyl] sulfate?
The InChIKey is KAOJKNGZKCBJDX-KVVVOXFISA-N. The full InChI is InChI=1S/C19H36O5S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18-24-25(21,22)23;/h9-10H,2-8,11-18H2,1H3,(H,21,22,23);1H3/b10-9-;.
What are the key properties of azanium [(Z)-2-oxononadec-10-enyl] sulfate?
azanium [(Z)-2-oxononadec-10-enyl] sulfate has a molecular weight of 393.59 g/mol, XLogP of 5.45, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [(Z)-2-oxononadec-10-enyl] sulfate is sourced from PubChem (CID 141405740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).