2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium

C43H87N2O2+ — CID 11974093

IUPAC2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCN)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H87N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-42-43(41-45(3,4)38-37-44)47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43H,5-18,23-42,44H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyVHAJDBUBFGEGMI-WRBBJXAJSA-N
MW664.18 g/mol
LogP12.50
Rot. Bonds39

About 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium

2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium (PubChem CID 11974093) has the molecular formula C43H87N2O2+ and a molecular weight of 664.18 g/mol. Its IUPAC name is 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
PubChem CID11974093
Molecular FormulaC43H87N2O2+
Molecular Weight664.18 g/mol
Exact Mass663.68
IUPAC Name2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCN)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H87N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-42-43(41-45(3,4)38-37-44)47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43H,5-18,23-42,44H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyVHAJDBUBFGEGMI-WRBBJXAJSA-N
XLogP12.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.18
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?
The IUPAC name of 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium (CID 11974093) is 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium.
What is the SMILES notation for 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?
The canonical SMILES for 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCN)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?
The InChIKey is VHAJDBUBFGEGMI-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H87N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-42-43(41-45(3,4)38-37-44)47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43H,5-18,23-42,44H2,1-4H3/q+1/b21-19-,22-20-.
What are the key properties of 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?
2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium has a molecular weight of 664.18 g/mol, XLogP of 12.50, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium is sourced from PubChem (CID 11974093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).