(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine

C41H81NO2 — CID 97102276

IUPAC(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](CN(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3/b21-19-,22-20-/t41-/m1/s1
InChIKeyGLGLUQVVDHRLQK-UNUIOPIBSA-N
MW620.10 g/mol
LogP13.02
Rot. Bonds37

About (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine

(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine (PubChem CID 97102276) has the molecular formula C41H81NO2 and a molecular weight of 620.10 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
PubChem CID97102276
Molecular FormulaC41H81NO2
Molecular Weight620.10 g/mol
Exact Mass619.63
IUPAC Name(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](CN(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3/b21-19-,22-20-/t41-/m1/s1
InChIKeyGLGLUQVVDHRLQK-UNUIOPIBSA-N
XLogP13.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.10
LogP ≤ 513.02
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'}

Analyze (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
1-(dimethylamino)-3-[(Z)-nonadec-10-enoxy]propan-2-ol
CID 89311398
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
N,N-dimethyl-2-[(Z)-nonadec-9-enoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-octadecoxypropan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine;2-[(Z)-hex-3-enoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine;2-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
CID 161315066
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate
CID 131967763
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine (CID 97102276) is (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOC[C@@H](CN(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The InChIKey is GLGLUQVVDHRLQK-UNUIOPIBSA-N. The full InChI is InChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3/b21-19-,22-20-/t41-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine has a molecular weight of 620.10 g/mol, XLogP of 13.02, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 97102276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).