[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium

C18H38NO3+ — CID 91819912

IUPAC[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium
SMILESCCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10-/t16-,17+,18-/m0/s1
InChIKeyCQKNELOTFUSOTP-OGAXSGQXSA-O
MW316.51 g/mol
LogP2.18
Rot. Bonds15

About [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium

[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium (PubChem CID 91819912) has the molecular formula C18H38NO3+ and a molecular weight of 316.51 g/mol. Its IUPAC name is [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium.

Molecular Properties

Compound Name[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium
PubChem CID91819912
Molecular FormulaC18H38NO3+
Molecular Weight316.51 g/mol
Exact Mass316.28
IUPAC Name[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium
SMILESCCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10-/t16-,17+,18-/m0/s1
InChIKeyCQKNELOTFUSOTP-OGAXSGQXSA-O
XLogP2.18
TPSA88.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium with MolForge

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Related Compounds

(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
CID 57184518
(Z)-octacos-19-ene-10,11-diol
CID 87651448
[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
CID 126961029
(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide
CID 138170618
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]octacosanamide
CID 138311407
N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide
CID 138296588
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
CID 138140733

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium?
The IUPAC name of [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium (CID 91819912) is [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium.
What is the SMILES notation for [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium?
The canonical SMILES for [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium is CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO.
What is the InChIKey of [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium?
The InChIKey is CQKNELOTFUSOTP-OGAXSGQXSA-O. The full InChI is InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10-/t16-,17+,18-/m0/s1.
What are the key properties of [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium?
[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium has a molecular weight of 316.51 g/mol, XLogP of 2.18, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium is sourced from PubChem (CID 91819912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).