azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C18H33NO2 — CID 162516291

IUPACazanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-].[NH4+]
InChIInChI=1S/C18H30O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);1H3/b7-6-,10-9-,13-12-;
InChIKeySLSLLDROFXZAPZ-HPFCUAHCSA-N
MW295.47 g/mol
LogP4.70
Rot. Bonds13

About azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 162516291) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Nameazanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID162516291
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Nameazanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-].[NH4+]
InChIInChI=1S/C18H30O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);1H3/b7-6-,10-9-,13-12-;
InChIKeySLSLLDROFXZAPZ-HPFCUAHCSA-N
XLogP4.70
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
CID 122706867
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
CID 159769505
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985

Frequently Asked Questions

What is the IUPAC name of azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 162516291) is azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-].[NH4+].
What is the InChIKey of azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is SLSLLDROFXZAPZ-HPFCUAHCSA-N. The full InChI is InChI=1S/C18H30O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);1H3/b7-6-,10-9-,13-12-;.
What are the key properties of azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 295.47 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 162516291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).