(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol

C36H71NO2 — CID 87961578

IUPAC(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,35-39H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-,36+/m0/s1
InChIKeyAQUHUMCCAIVAIB-LNDGAYQHSA-N
MW549.97 g/mol
LogP10.59
Rot. Bonds32

About (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol

(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol (PubChem CID 87961578) has the molecular formula C36H71NO2 and a molecular weight of 549.97 g/mol. Its IUPAC name is (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol
PubChem CID87961578
Molecular FormulaC36H71NO2
Molecular Weight549.97 g/mol
Exact Mass549.55
IUPAC Name(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,35-39H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-,36+/m0/s1
InChIKeyAQUHUMCCAIVAIB-LNDGAYQHSA-N
XLogP10.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol?
The IUPAC name of (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol (CID 87961578) is (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol is CCCCC/C=C\C/C=C\CCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol?
The InChIKey is AQUHUMCCAIVAIB-LNDGAYQHSA-N. The full InChI is InChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,35-39H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-,36+/m0/s1.
What are the key properties of (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol?
(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol has a molecular weight of 549.97 g/mol, XLogP of 10.59, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol is sourced from PubChem (CID 87961578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).