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

C33H65NO — CID 56948275

IUPAC(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCCCCCC)N(C)C
InChIInChI=1S/C33H65NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35-32-33(34(3)4)30-28-26-24-22-14-12-10-8-6-2/h13,15,17-18,33H,5-12,14,16,19-32H2,1-4H3/b15-13-,18-17-/t33-/m0/s1
InChIKeyZVPHIEILTADGJH-KTPOMVGFSA-N
MW491.89 g/mol
LogP10.67
Rot. Bonds28

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

(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine (PubChem CID 56948275) has the molecular formula C33H65NO and a molecular weight of 491.89 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine
PubChem CID56948275
Molecular FormulaC33H65NO
Molecular Weight491.89 g/mol
Exact Mass491.51
IUPAC Name(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCCCCCC)N(C)C
InChIInChI=1S/C33H65NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35-32-33(34(3)4)30-28-26-24-22-14-12-10-8-6-2/h13,15,17-18,33H,5-12,14,16,19-32H2,1-4H3/b15-13-,18-17-/t33-/m0/s1
InChIKeyZVPHIEILTADGJH-KTPOMVGFSA-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 (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine?
The IUPAC name of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine (CID 56948275) is (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine?
The canonical SMILES for (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CCCCCCCCCCC)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine?
The InChIKey is ZVPHIEILTADGJH-KTPOMVGFSA-N. The full InChI is InChI=1S/C33H65NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35-32-33(34(3)4)30-28-26-24-22-14-12-10-8-6-2/h13,15,17-18,33H,5-12,14,16,19-32H2,1-4H3/b15-13-,18-17-/t33-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine?
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-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 (2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine is sourced from PubChem (CID 56948275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).