(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol

C40H79NO2 — CID 87113579

IUPAC(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCC(CCO)CNCC(CCO)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(33-35-42)37-41-38-40(34-36-43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyMXVCOQZXLCIXDY-CLFAGFIQSA-N
MW606.08 g/mol
LogP11.87
Rot. Bonds36

About (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol

(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol (PubChem CID 87113579) has the molecular formula C40H79NO2 and a molecular weight of 606.08 g/mol. Its IUPAC name is (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
PubChem CID87113579
Molecular FormulaC40H79NO2
Molecular Weight606.08 g/mol
Exact Mass605.61
IUPAC Name(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCC(CCO)CNCC(CCO)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(33-35-42)37-41-38-40(34-36-43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyMXVCOQZXLCIXDY-CLFAGFIQSA-N
XLogP11.87
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 511.87
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)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol?
The IUPAC name of (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol (CID 87113579) is (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol.
What is the SMILES notation for (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol?
The canonical SMILES for (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol is CCCCCCCC/C=C\CCCCCCC(CCO)CNCC(CCO)CCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol?
The InChIKey is MXVCOQZXLCIXDY-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(33-35-42)37-41-38-40(34-36-43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol?
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol has a molecular weight of 606.08 g/mol, XLogP of 11.87, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol is sourced from PubChem (CID 87113579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).