(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

C66H132N2O4 — CID 174223375

IUPAC(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](COCCCCCC)N(C)C.CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COCCCCCC)N(C)C
InChIInChI=1S/C33H67NO2.C33H65NO2/c2*1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-32-33(34(3)4)31-35-29-27-10-8-6-2/h15-16,33H,5-14,17-32H2,1-4H3;12-13,15-16,33H,5-11,14,17-32H2,1-4H3/b16-15-;13-12-,16-15-/t2*33-/m00/s1
InChIKeyJEYMPXCKBLNFLC-PCIJEZBVSA-N
MW1017.79 g/mol
LogP20.03
Rot. Bonds59

About (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

(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 (PubChem CID 174223375) has the molecular formula C66H132N2O4 and a molecular weight of 1017.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174223375
Molecular FormulaC66H132N2O4
Molecular Weight1017.79 g/mol
Exact Mass1017.02
IUPAC Name(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](COCCCCCC)N(C)C.CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COCCCCCC)N(C)C
InChIInChI=1S/C33H67NO2.C33H65NO2/c2*1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-32-33(34(3)4)31-35-29-27-10-8-6-2/h15-16,33H,5-14,17-32H2,1-4H3;12-13,15-16,33H,5-11,14,17-32H2,1-4H3/b16-15-;13-12-,16-15-/t2*33-/m00/s1
InChIKeyJEYMPXCKBLNFLC-PCIJEZBVSA-N
XLogP20.03
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.79
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
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
(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
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
CID 123184544
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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](COCCCCCC)N(C)C.CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COCCCCCC)N(C)C.
What is the InChIKey of (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?
The InChIKey is JEYMPXCKBLNFLC-PCIJEZBVSA-N. The full InChI is InChI=1S/C33H67NO2.C33H65NO2/c2*1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-32-33(34(3)4)31-35-29-27-10-8-6-2/h15-16,33H,5-14,17-32H2,1-4H3;12-13,15-16,33H,5-11,14,17-32H2,1-4H3/b16-15-;13-12-,16-15-/t2*33-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1017.79 g/mol, XLogP of 20.03, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174223375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).