(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine

C39H73N — CID 58069533

IUPAC(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC
InChIInChI=1S/C39H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(38-40-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40H,4-11,16-17,22-38H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyDLVBXZWONTUXAN-QYCRHRGJSA-N
MW556.02 g/mol
LogP13.23
Rot. Bonds32

About (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine

(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine (PubChem CID 58069533) has the molecular formula C39H73N and a molecular weight of 556.02 g/mol. Its IUPAC name is (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine.

Molecular Properties

Compound Name(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine
PubChem CID58069533
Molecular FormulaC39H73N
Molecular Weight556.02 g/mol
Exact Mass555.57
IUPAC Name(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC
InChIInChI=1S/C39H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(38-40-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40H,4-11,16-17,22-38H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyDLVBXZWONTUXAN-QYCRHRGJSA-N
XLogP13.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine?
The IUPAC name of (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine (CID 58069533) is (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine.
What is the SMILES notation for (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine?
The canonical SMILES for (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC.
What is the InChIKey of (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine?
The InChIKey is DLVBXZWONTUXAN-QYCRHRGJSA-N. The full InChI is InChI=1S/C39H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(38-40-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40H,4-11,16-17,22-38H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine?
(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine has a molecular weight of 556.02 g/mol, XLogP of 13.23, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine is sourced from PubChem (CID 58069533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).