(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine

C43H81N — CID 118156850

IUPAC(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCNC
InChIInChI=1S/C43H81N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39-43(41-37-34-38-42-44-3)40-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyIKKIGDRUCVXUMO-QYCRHRGJSA-N
MW612.13 g/mol
LogP14.79
Rot. Bonds36

About (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine

(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine (PubChem CID 118156850) has the molecular formula C43H81N and a molecular weight of 612.13 g/mol. Its IUPAC name is (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine.

Molecular Properties

Compound Name(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine
PubChem CID118156850
Molecular FormulaC43H81N
Molecular Weight612.13 g/mol
Exact Mass611.64
IUPAC Name(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCNC
InChIInChI=1S/C43H81N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39-43(41-37-34-38-42-44-3)40-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyIKKIGDRUCVXUMO-QYCRHRGJSA-N
XLogP14.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 514.79
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 (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine?
The IUPAC name of (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine (CID 118156850) is (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine.
What is the SMILES notation for (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine?
The canonical SMILES for (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCNC.
What is the InChIKey of (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine?
The InChIKey is IKKIGDRUCVXUMO-QYCRHRGJSA-N. The full InChI is InChI=1S/C43H81N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39-43(41-37-34-38-42-44-3)40-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine?
(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine has a molecular weight of 612.13 g/mol, XLogP of 14.79, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine is sourced from PubChem (CID 118156850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).