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

C41H81NO2 — CID 11181107

IUPACN,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(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-
InChIKeyGLGLUQVVDHRLQK-WRBBJXAJSA-N
MW620.10 g/mol
LogP13.02
Rot. Bonds37

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

N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine (PubChem CID 11181107) has the molecular formula C41H81NO2 and a molecular weight of 620.10 g/mol. Its IUPAC name is N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
PubChem CID11181107
Molecular FormulaC41H81NO2
Molecular Weight620.10 g/mol
Exact Mass619.63
IUPAC NameN,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(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-
InChIKeyGLGLUQVVDHRLQK-WRBBJXAJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine (CID 11181107) is N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The InChIKey is GLGLUQVVDHRLQK-WRBBJXAJSA-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-.
What are the key properties of N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine?
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 N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 11181107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).