(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine

C33H65NO2 — CID 54767331

IUPAC(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COCCC(C)CCCC(C)C)N(C)C
InChIInChI=1S/C33H65NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-29-33(34(5)6)30-36-28-26-32(4)25-23-24-31(2)3/h11-12,14-15,31-33H,7-10,13,16-30H2,1-6H3/b12-11-,15-14-/t32?,33-/m1/s1
InChIKeyJDQVUHMYUPHIKQ-OUVOGOSVSA-N
MW507.89 g/mol
LogP9.62
Rot. Bonds27

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

(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (PubChem CID 54767331) has the molecular formula C33H65NO2 and a molecular weight of 507.89 g/mol. Its IUPAC name is (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
PubChem CID54767331
Molecular FormulaC33H65NO2
Molecular Weight507.89 g/mol
Exact Mass507.50
IUPAC Name(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COCCC(C)CCCC(C)C)N(C)C
InChIInChI=1S/C33H65NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-29-33(34(5)6)30-36-28-26-32(4)25-23-24-31(2)3/h11-12,14-15,31-33H,7-10,13,16-30H2,1-6H3/b12-11-,15-14-/t32?,33-/m1/s1
InChIKeyJDQVUHMYUPHIKQ-OUVOGOSVSA-N
XLogP9.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 59.62
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 (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-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 (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The IUPAC name of (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (CID 54767331) is (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.
What is the SMILES notation for (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The canonical SMILES for (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COCCC(C)CCCC(C)C)N(C)C.
What is the InChIKey of (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The InChIKey is JDQVUHMYUPHIKQ-OUVOGOSVSA-N. The full InChI is InChI=1S/C33H65NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-29-33(34(5)6)30-36-28-26-32(4)25-23-24-31(2)3/h11-12,14-15,31-33H,7-10,13,16-30H2,1-6H3/b12-11-,15-14-/t32?,33-/m1/s1.
What are the key properties of (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine has a molecular weight of 507.89 g/mol, XLogP of 9.62, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is sourced from PubChem (CID 54767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).