(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide

C53H100N2O — CID 122666811

IUPAC(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)N(CCCN(C)C)C(CCCC)CCCCC
InChIInChI=1S/C53H100N2O/c1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-45-51(46-43-40-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2)53(56)55(50-44-49-54(5)6)52(47-14-10-4)48-41-13-9-3/h19-22,25-28,51-52H,7-18,23-24,29-50H2,1-6H3/b21-19-,22-20-,27-25-,28-26-
InChIKeyBSKXTWIJWJWCQB-BZMZSGPXSA-N
MW781.40 g/mol
LogP16.93
Rot. Bonds43

About (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide

(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide (PubChem CID 122666811) has the molecular formula C53H100N2O and a molecular weight of 781.40 g/mol. Its IUPAC name is (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide.

Molecular Properties

Compound Name(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
PubChem CID122666811
Molecular FormulaC53H100N2O
Molecular Weight781.40 g/mol
Exact Mass780.78
IUPAC Name(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)N(CCCN(C)C)C(CCCC)CCCCC
InChIInChI=1S/C53H100N2O/c1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-45-51(46-43-40-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2)53(56)55(50-44-49-54(5)6)52(47-14-10-4)48-41-13-9-3/h19-22,25-28,51-52H,7-18,23-24,29-50H2,1-6H3/b21-19-,22-20-,27-25-,28-26-
InChIKeyBSKXTWIJWJWCQB-BZMZSGPXSA-N
XLogP16.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.40
LogP ≤ 516.93
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?
The IUPAC name of (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide (CID 122666811) is (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide.
What is the SMILES notation for (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?
The canonical SMILES for (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)N(CCCN(C)C)C(CCCC)CCCCC.
What is the InChIKey of (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?
The InChIKey is BSKXTWIJWJWCQB-BZMZSGPXSA-N. The full InChI is InChI=1S/C53H100N2O/c1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-45-51(46-43-40-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2)53(56)55(50-44-49-54(5)6)52(47-14-10-4)48-41-13-9-3/h19-22,25-28,51-52H,7-18,23-24,29-50H2,1-6H3/b21-19-,22-20-,27-25-,28-26-.
What are the key properties of (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?
(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide has a molecular weight of 781.40 g/mol, XLogP of 16.93, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide is sourced from PubChem (CID 122666811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).