(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine

C29H57NO — CID 56948276

IUPAC(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCC)N(C)C
InChIInChI=1S/C29H57NO/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31-28-29(30(3)4)26-24-22-10-8-6-2/h12-13,15-16,29H,5-11,14,17-28H2,1-4H3/b13-12-,16-15-/t29-/m0/s1
InChIKeyWOFGATJLOIZUMO-QYZAPVBRSA-N
MW435.78 g/mol
LogP9.11
Rot. Bonds24

About (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine

(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine (PubChem CID 56948276) has the molecular formula C29H57NO and a molecular weight of 435.78 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
PubChem CID56948276
Molecular FormulaC29H57NO
Molecular Weight435.78 g/mol
Exact Mass435.44
IUPAC Name(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCC)N(C)C
InChIInChI=1S/C29H57NO/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31-28-29(30(3)4)26-24-22-10-8-6-2/h12-13,15-16,29H,5-11,14,17-28H2,1-4H3/b13-12-,16-15-/t29-/m0/s1
InChIKeyWOFGATJLOIZUMO-QYZAPVBRSA-N
XLogP9.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 59.11
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 (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
The IUPAC name of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine (CID 56948276) is (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
The canonical SMILES for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCC)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
The InChIKey is WOFGATJLOIZUMO-QYZAPVBRSA-N. The full InChI is InChI=1S/C29H57NO/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31-28-29(30(3)4)26-24-22-10-8-6-2/h12-13,15-16,29H,5-11,14,17-28H2,1-4H3/b13-12-,16-15-/t29-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine has a molecular weight of 435.78 g/mol, XLogP of 9.11, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine is sourced from PubChem (CID 56948276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).