(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine

C39H77NO — CID 56948405

IUPAC(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C39H77NO/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-39(40(3)4)38-41-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13,15,19,21,39H,5-12,14,16-18,20,22-38H2,1-4H3/b15-13-,21-19-/t39-/m1/s1
InChIKeyBHEGLDJHBFZTCI-DLJRVLQZSA-N
MW576.05 g/mol
LogP13.01
Rot. Bonds34

About (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine

(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine (PubChem CID 56948405) has the molecular formula C39H77NO and a molecular weight of 576.05 g/mol. Its IUPAC name is (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine.

Molecular Properties

Compound Name(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
PubChem CID56948405
Molecular FormulaC39H77NO
Molecular Weight576.05 g/mol
Exact Mass575.60
IUPAC Name(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C39H77NO/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-39(40(3)4)38-41-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13,15,19,21,39H,5-12,14,16-18,20,22-38H2,1-4H3/b15-13-,21-19-/t39-/m1/s1
InChIKeyBHEGLDJHBFZTCI-DLJRVLQZSA-N
XLogP13.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-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,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
The IUPAC name of (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine (CID 56948405) is (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine.
What is the SMILES notation for (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
The canonical SMILES for (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCCCCCCC)N(C)C.
What is the InChIKey of (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
The InChIKey is BHEGLDJHBFZTCI-DLJRVLQZSA-N. The full InChI is InChI=1S/C39H77NO/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-39(40(3)4)38-41-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13,15,19,21,39H,5-12,14,16-18,20,22-38H2,1-4H3/b15-13-,21-19-/t39-/m1/s1.
What are the key properties of (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine has a molecular weight of 576.05 g/mol, XLogP of 13.01, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine is sourced from PubChem (CID 56948405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).