N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine

C43H85NO2 — CID 58205079

IUPACN,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C43H85NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-45-38-43(37-44(7)8)46-36-34-42(6)33-27-32-41(5)31-26-30-40(4)29-25-28-39(2)3/h13-14,16-17,39-43H,9-12,15,18-38H2,1-8H3/b14-13-,17-16-
InChIKeyMLUIKVWKXRYFJS-AUGURXLVSA-N
MW648.16 g/mol
LogP13.23
Rot. Bonds35

About N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine

N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine (PubChem CID 58205079) has the molecular formula C43H85NO2 and a molecular weight of 648.16 g/mol. Its IUPAC name is N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
PubChem CID58205079
Molecular FormulaC43H85NO2
Molecular Weight648.16 g/mol
Exact Mass647.66
IUPAC NameN,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C43H85NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-45-38-43(37-44(7)8)46-36-34-42(6)33-27-32-41(5)31-26-30-40(4)29-25-28-39(2)3/h13-14,16-17,39-43H,9-12,15,18-38H2,1-8H3/b14-13-,17-16-
InChIKeyMLUIKVWKXRYFJS-AUGURXLVSA-N
XLogP13.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.16
LogP ≤ 513.23
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'}

Analyze N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine (CID 58205079) is N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
The InChIKey is MLUIKVWKXRYFJS-AUGURXLVSA-N. The full InChI is InChI=1S/C43H85NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-45-38-43(37-44(7)8)46-36-34-42(6)33-27-32-41(5)31-26-30-40(4)29-25-28-39(2)3/h13-14,16-17,39-43H,9-12,15,18-38H2,1-8H3/b14-13-,17-16-.
What are the key properties of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine has a molecular weight of 648.16 g/mol, XLogP of 13.23, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine is sourced from PubChem (CID 58205079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).