N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine

C39H73NO — CID 155642638

IUPACN-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCNCCCOCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C39H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-35-39-41-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3/b13-11?,14-12-,19-17?,20-18-
InChIKeyHIMRVZSLVSNKQQ-SKDHIRIWSA-N
MW572.02 g/mol
LogP12.61
Rot. Bonds34

About N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine

N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine (PubChem CID 155642638) has the molecular formula C39H73NO and a molecular weight of 572.02 g/mol. Its IUPAC name is N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound NameN-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine
PubChem CID155642638
Molecular FormulaC39H73NO
Molecular Weight572.02 g/mol
Exact Mass571.57
IUPAC NameN-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCNCCCOCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C39H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-35-39-41-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3/b13-11?,14-12-,19-17?,20-18-
InChIKeyHIMRVZSLVSNKQQ-SKDHIRIWSA-N
XLogP12.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 512.61
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 N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine?
The IUPAC name of N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine (CID 155642638) is N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine is CCCCCC=CCC=CCCCCCCCCNCCCOCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine?
The InChIKey is HIMRVZSLVSNKQQ-SKDHIRIWSA-N. The full InChI is InChI=1S/C39H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-35-39-41-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3/b13-11?,14-12-,19-17?,20-18-.
What are the key properties of N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine?
N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine has a molecular weight of 572.02 g/mol, XLogP of 12.61, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 155642638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).