(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine

C35H71NO2 — CID 123596802

IUPAC(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
SMILESCCCCCCCCC=CCCCCCCCCCCCCOC[C@H](COCCCCCCCC)N(C)C
InChIInChI=1S/C35H71NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-34-35(36(3)4)33-37-31-29-27-12-10-8-6-2/h16-17,35H,5-15,18-34H2,1-4H3/t35-/m0/s1
InChIKeyVCIPXHMFKVGUAS-DHUJRADRSA-N
MW537.96 g/mol
LogP10.91
Rot. Bonds32

About (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine

(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine (PubChem CID 123596802) has the molecular formula C35H71NO2 and a molecular weight of 537.96 g/mol. Its IUPAC name is (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine.

Molecular Properties

Compound Name(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
PubChem CID123596802
Molecular FormulaC35H71NO2
Molecular Weight537.96 g/mol
Exact Mass537.55
IUPAC Name(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
SMILESCCCCCCCCC=CCCCCCCCCCCCCOC[C@H](COCCCCCCCC)N(C)C
InChIInChI=1S/C35H71NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-34-35(36(3)4)33-37-31-29-27-12-10-8-6-2/h16-17,35H,5-15,18-34H2,1-4H3/t35-/m0/s1
InChIKeyVCIPXHMFKVGUAS-DHUJRADRSA-N
XLogP10.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
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-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
CID 123184544
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242859
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716
(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242906

Frequently Asked Questions

What is the IUPAC name of (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine?
The IUPAC name of (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine (CID 123596802) is (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine.
What is the SMILES notation for (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine?
The canonical SMILES for (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine is CCCCCCCCC=CCCCCCCCCCCCCOC[C@H](COCCCCCCCC)N(C)C.
What is the InChIKey of (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine?
The InChIKey is VCIPXHMFKVGUAS-DHUJRADRSA-N. The full InChI is InChI=1S/C35H71NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-34-35(36(3)4)33-37-31-29-27-12-10-8-6-2/h16-17,35H,5-15,18-34H2,1-4H3/t35-/m0/s1.
What are the key properties of (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine?
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine has a molecular weight of 537.96 g/mol, XLogP of 10.91, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine is sourced from PubChem (CID 123596802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).