(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine

C32H63NO — CID 123185025

IUPAC(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
SMILESCCCCCC=CCC=CCCCCCCCCOC[C@H](CCCCCCCCCC)N(C)C
InChIInChI=1S/C32H63NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-34-31-32(33(3)4)29-27-25-23-14-12-10-8-6-2/h13,15,17-18,32H,5-12,14,16,19-31H2,1-4H3/t32-/m0/s1
InChIKeyLZTWRQMWIAPEMV-YTTGMZPUSA-N
MW477.86 g/mol
LogP10.28
Rot. Bonds27

About (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine

(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine (PubChem CID 123185025) has the molecular formula C32H63NO and a molecular weight of 477.86 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
PubChem CID123185025
Molecular FormulaC32H63NO
Molecular Weight477.86 g/mol
Exact Mass477.49
IUPAC Name(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
SMILESCCCCCC=CCC=CCCCCCCCCOC[C@H](CCCCCCCCCC)N(C)C
InChIInChI=1S/C32H63NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-34-31-32(33(3)4)29-27-25-23-14-12-10-8-6-2/h13,15,17-18,32H,5-12,14,16,19-31H2,1-4H3/t32-/m0/s1
InChIKeyLZTWRQMWIAPEMV-YTTGMZPUSA-N
XLogP10.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 510.28
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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Related Compounds

(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
CID 123184544
(12Z,15Z)-N,N-dimethylhenicosa-12,15-dien-4-amine
CID 56944147

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine?
The IUPAC name of (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine (CID 123185025) is (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine?
The canonical SMILES for (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine is CCCCCC=CCC=CCCCCCCCCOC[C@H](CCCCCCCCCC)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine?
The InChIKey is LZTWRQMWIAPEMV-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H63NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-34-31-32(33(3)4)29-27-25-23-14-12-10-8-6-2/h13,15,17-18,32H,5-12,14,16,19-31H2,1-4H3/t32-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine?
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine has a molecular weight of 477.86 g/mol, XLogP of 10.28, 27 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-octadeca-9,12-dienoxydodecan-2-amine is sourced from PubChem (CID 123185025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).