(Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol

C36H71NO2 — CID 87119922

IUPAC(Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCNCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H71NO2/c1-3-5-7-23-29-35(38)31-25-19-15-11-9-13-17-21-27-33-37-34-28-22-18-14-10-12-16-20-26-32-36(39)30-24-8-6-4-2/h19-20,25-26,35-39H,3-18,21-24,27-34H2,1-2H3/b25-19-,26-20-/t35-,36-/m1/s1
InChIKeyAOGFWYYYXOBFAC-UVRBXEATSA-N
MW549.97 g/mol
LogP10.59
Rot. Bonds32

About (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol

(Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol (PubChem CID 87119922) has the molecular formula C36H71NO2 and a molecular weight of 549.97 g/mol. Its IUPAC name is (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol.

Molecular Properties

Compound Name(Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
PubChem CID87119922
Molecular FormulaC36H71NO2
Molecular Weight549.97 g/mol
Exact Mass549.55
IUPAC Name(Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCNCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H71NO2/c1-3-5-7-23-29-35(38)31-25-19-15-11-9-13-17-21-27-33-37-34-28-22-18-14-10-12-16-20-26-32-36(39)30-24-8-6-4-2/h19-20,25-26,35-39H,3-18,21-24,27-34H2,1-2H3/b25-19-,26-20-/t35-,36-/m1/s1
InChIKeyAOGFWYYYXOBFAC-UVRBXEATSA-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 (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
The IUPAC name of (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol (CID 87119922) is (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol.
What is the SMILES notation for (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
The canonical SMILES for (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol is CCCCCC[C@@H](O)C/C=C\CCCCCCCCNCCCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
The InChIKey is AOGFWYYYXOBFAC-UVRBXEATSA-N. The full InChI is InChI=1S/C36H71NO2/c1-3-5-7-23-29-35(38)31-25-19-15-11-9-13-17-21-27-33-37-34-28-22-18-14-10-12-16-20-26-32-36(39)30-24-8-6-4-2/h19-20,25-26,35-39H,3-18,21-24,27-34H2,1-2H3/b25-19-,26-20-/t35-,36-/m1/s1.
What are the key properties of (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
(Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol 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 (Z,7R)-18-[[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol is sourced from PubChem (CID 87119922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).