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

C31H61NO — CID 56948152

IUPAC(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCCCC)N(C)C
InChIInChI=1S/C31H61NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33-30-31(32(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13-,17-16-/t31-/m0/s1
InChIKeyJAJJOGFQCYRYMC-QIGRLGIZSA-N
MW463.84 g/mol
LogP9.89
Rot. Bonds26

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

(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine (PubChem CID 56948152) has the molecular formula C31H61NO and a molecular weight of 463.84 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
PubChem CID56948152
Molecular FormulaC31H61NO
Molecular Weight463.84 g/mol
Exact Mass463.48
IUPAC Name(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCCCC)N(C)C
InChIInChI=1S/C31H61NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33-30-31(32(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13-,17-16-/t31-/m0/s1
InChIKeyJAJJOGFQCYRYMC-QIGRLGIZSA-N
XLogP9.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 59.89
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]undecan-2-amine?
The IUPAC name of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine (CID 56948152) is (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
The canonical SMILES for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCCCC)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
The InChIKey is JAJJOGFQCYRYMC-QIGRLGIZSA-N. The full InChI is InChI=1S/C31H61NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33-30-31(32(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13-,17-16-/t31-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine has a molecular weight of 463.84 g/mol, XLogP of 9.89, 26 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]undecan-2-amine is sourced from PubChem (CID 56948152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).