3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium

C44H89N2O2+ — CID 89258573

IUPAC3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCOCC[N+](C)(CCCN)CCOCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H89N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-47-43-39-46(3,38-36-37-45)40-44-48-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3/q+1/b20-18-,21-19-
InChIKeyHVBMITDTXNZBPV-AUYXYSRISA-N
MW678.21 g/mol
LogP12.89
Rot. Bonds41

About 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium

3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium (PubChem CID 89258573) has the molecular formula C44H89N2O2+ and a molecular weight of 678.21 g/mol. Its IUPAC name is 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium.

Molecular Properties

Compound Name3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium
PubChem CID89258573
Molecular FormulaC44H89N2O2+
Molecular Weight678.21 g/mol
Exact Mass677.69
IUPAC Name3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCOCC[N+](C)(CCCN)CCOCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H89N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-47-43-39-46(3,38-36-37-45)40-44-48-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3/q+1/b20-18-,21-19-
InChIKeyHVBMITDTXNZBPV-AUYXYSRISA-N
XLogP12.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 512.89
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 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium?
The IUPAC name of 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium (CID 89258573) is 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium.
What is the SMILES notation for 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium?
The canonical SMILES for 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium is CCCCCCCC/C=C\CCCCCCCCOCC[N+](C)(CCCN)CCOCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium?
The InChIKey is HVBMITDTXNZBPV-AUYXYSRISA-N. The full InChI is InChI=1S/C44H89N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-47-43-39-46(3,38-36-37-45)40-44-48-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3/q+1/b20-18-,21-19-.
What are the key properties of 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium?
3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium has a molecular weight of 678.21 g/mol, XLogP of 12.89, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium is sourced from PubChem (CID 89258573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).