(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine

C42H79NO — CID 118478379

IUPAC(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCC(CNC)COCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H79NO/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-42(40-43-3)41-44-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyBCFNIJAETQJNRW-QYCRHRGJSA-N
MW614.10 g/mol
LogP13.64
Rot. Bonds36

About (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine

(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine (PubChem CID 118478379) has the molecular formula C42H79NO and a molecular weight of 614.10 g/mol. Its IUPAC name is (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine.

Molecular Properties

Compound Name(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine
PubChem CID118478379
Molecular FormulaC42H79NO
Molecular Weight614.10 g/mol
Exact Mass613.62
IUPAC Name(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCC(CNC)COCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H79NO/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-42(40-43-3)41-44-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyBCFNIJAETQJNRW-QYCRHRGJSA-N
XLogP13.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 513.64
H-Bond Donors ≤ 51
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 (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine?
The IUPAC name of (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine (CID 118478379) is (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine.
What is the SMILES notation for (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine?
The canonical SMILES for (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCCCC(CNC)COCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine?
The InChIKey is BCFNIJAETQJNRW-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H79NO/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-42(40-43-3)41-44-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine?
(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine has a molecular weight of 614.10 g/mol, XLogP of 13.64, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine is sourced from PubChem (CID 118478379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).