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

C33H65NO — CID 56948403

IUPAC(2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCC)N(C)C
InChIInChI=1S/C33H65NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-33(34(3)4)32-35-31-29-27-25-14-12-10-8-6-2/h13,15,17-18,33H,5-12,14,16,19-32H2,1-4H3/b15-13-,18-17-/t33-/m1/s1
InChIKeyXQWHMSXQGSLQCA-QZOKZNFOSA-N
MW491.89 g/mol
LogP10.67
Rot. Bonds28

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

(2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine (PubChem CID 56948403) has the molecular formula C33H65NO and a molecular weight of 491.89 g/mol. Its IUPAC name is (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine.

Molecular Properties

Compound Name(2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
PubChem CID56948403
Molecular FormulaC33H65NO
Molecular Weight491.89 g/mol
Exact Mass491.51
IUPAC Name(2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCC)N(C)C
InChIInChI=1S/C33H65NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-33(34(3)4)32-35-31-29-27-25-14-12-10-8-6-2/h13,15,17-18,33H,5-12,14,16,19-32H2,1-4H3/b15-13-,18-17-/t33-/m1/s1
InChIKeyXQWHMSXQGSLQCA-QZOKZNFOSA-N
XLogP10.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 510.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
The IUPAC name of (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine (CID 56948403) is (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine.
What is the SMILES notation for (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
The canonical SMILES for (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCC)N(C)C.
What is the InChIKey of (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
The InChIKey is XQWHMSXQGSLQCA-QZOKZNFOSA-N. The full InChI is InChI=1S/C33H65NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-33(34(3)4)32-35-31-29-27-25-14-12-10-8-6-2/h13,15,17-18,33H,5-12,14,16,19-32H2,1-4H3/b15-13-,18-17-/t33-/m1/s1.
What are the key properties of (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine?
(2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine has a molecular weight of 491.89 g/mol, XLogP of 10.67, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine is sourced from PubChem (CID 56948403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).