[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium

C43H87N2O+ — CID 87687484

IUPAC[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(CC(N)CO)C[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H87N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(39-43(44)41-46)40-45(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42-43,46H,5-18,23-41,44H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyZCEINYZXOGOQMN-WRBBJXAJSA-N
MW648.18 g/mol
LogP12.85
Rot. Bonds37

About [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium

[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium (PubChem CID 87687484) has the molecular formula C43H87N2O+ and a molecular weight of 648.18 g/mol. Its IUPAC name is [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Name[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium
PubChem CID87687484
Molecular FormulaC43H87N2O+
Molecular Weight648.18 g/mol
Exact Mass647.68
IUPAC Name[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(CC(N)CO)C[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H87N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(39-43(44)41-46)40-45(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42-43,46H,5-18,23-41,44H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyZCEINYZXOGOQMN-WRBBJXAJSA-N
XLogP12.85
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium (CID 87687484) is [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium is CCCCCCCC/C=C\CCCCCCCCC(CC(N)CO)C[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is ZCEINYZXOGOQMN-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H87N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(39-43(44)41-46)40-45(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42-43,46H,5-18,23-41,44H2,1-4H3/q+1/b21-19-,22-20-.
What are the key properties of [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium?
[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 648.18 g/mol, XLogP of 12.85, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 87687484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).