(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine

C34H67NO — CID 56948406

IUPAC(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCC)N(C)C
InChIInChI=1S/C34H67NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-34(35(3)4)33-36-32-30-28-26-24-14-12-10-8-6-2/h13,15,17-18,34H,5-12,14,16,19-33H2,1-4H3/b15-13-,18-17-/t34-/m1/s1
InChIKeyIHYPATQYCNTJQG-FAZYXXTGSA-N
MW505.92 g/mol
LogP11.06
Rot. Bonds29

About (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine

(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine (PubChem CID 56948406) has the molecular formula C34H67NO and a molecular weight of 505.92 g/mol. Its IUPAC name is (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine.

Molecular Properties

Compound Name(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine
PubChem CID56948406
Molecular FormulaC34H67NO
Molecular Weight505.92 g/mol
Exact Mass505.52
IUPAC Name(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCC)N(C)C
InChIInChI=1S/C34H67NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-34(35(3)4)33-36-32-30-28-26-24-14-12-10-8-6-2/h13,15,17-18,34H,5-12,14,16,19-33H2,1-4H3/b15-13-,18-17-/t34-/m1/s1
InChIKeyIHYPATQYCNTJQG-FAZYXXTGSA-N
XLogP11.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 511.06
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)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine?
The IUPAC name of (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine (CID 56948406) is (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine.
What is the SMILES notation for (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine?
The canonical SMILES for (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCC)N(C)C.
What is the InChIKey of (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine?
The InChIKey is IHYPATQYCNTJQG-FAZYXXTGSA-N. The full InChI is InChI=1S/C34H67NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-34(35(3)4)33-36-32-30-28-26-24-14-12-10-8-6-2/h13,15,17-18,34H,5-12,14,16,19-33H2,1-4H3/b15-13-,18-17-/t34-/m1/s1.
What are the key properties of (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine?
(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine has a molecular weight of 505.92 g/mol, XLogP of 11.06, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine is sourced from PubChem (CID 56948406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).