N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine

C43H81NO2 — CID 71467110

IUPACN,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCN(C)C)COCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-41-43(37-38-44(3)4)42-46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyCAGHUOQJRUQTBJ-KWXKLSQISA-N
MW644.13 g/mol
LogP13.21
Rot. Bonds37

About N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine

N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine (PubChem CID 71467110) has the molecular formula C43H81NO2 and a molecular weight of 644.13 g/mol. Its IUPAC name is N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine
PubChem CID71467110
Molecular FormulaC43H81NO2
Molecular Weight644.13 g/mol
Exact Mass643.63
IUPAC NameN,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCN(C)C)COCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-41-43(37-38-44(3)4)42-46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyCAGHUOQJRUQTBJ-KWXKLSQISA-N
XLogP13.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine?
The IUPAC name of N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine (CID 71467110) is N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCN(C)C)COCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine?
The InChIKey is CAGHUOQJRUQTBJ-KWXKLSQISA-N. The full InChI is InChI=1S/C43H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-41-43(37-38-44(3)4)42-46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine?
N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine has a molecular weight of 644.13 g/mol, XLogP of 13.21, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine is sourced from PubChem (CID 71467110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).