azane;bis[(Z)-octadec-9-enoxy]-oxoazanium

C36H73N2O3+ — CID 88697345

IUPACazane;bis[(Z)-octadec-9-enoxy]-oxoazanium
SMILESCCCCCCCC/C=C\CCCCCCCCO[N+](=O)OCCCCCCCC/C=C\CCCCCCCC.N
InChIInChI=1S/C36H70NO3.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3;1H3/q+1;/b19-17-,20-18-;
InChIKeyMPHBASQSUIQSRM-AWLASTDMSA-N
MW581.99 g/mol
LogP12.87
Rot. Bonds34

About azane;bis[(Z)-octadec-9-enoxy]-oxoazanium

azane;bis[(Z)-octadec-9-enoxy]-oxoazanium (PubChem CID 88697345) has the molecular formula C36H73N2O3+ and a molecular weight of 581.99 g/mol. Its IUPAC name is azane;bis[(Z)-octadec-9-enoxy]-oxoazanium.

Molecular Properties

Compound Nameazane;bis[(Z)-octadec-9-enoxy]-oxoazanium
PubChem CID88697345
Molecular FormulaC36H73N2O3+
Molecular Weight581.99 g/mol
Exact Mass581.56
IUPAC Nameazane;bis[(Z)-octadec-9-enoxy]-oxoazanium
SMILESCCCCCCCC/C=C\CCCCCCCCO[N+](=O)OCCCCCCCC/C=C\CCCCCCCC.N
InChIInChI=1S/C36H70NO3.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3;1H3/q+1;/b19-17-,20-18-;
InChIKeyMPHBASQSUIQSRM-AWLASTDMSA-N
XLogP12.87
TPSA73.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;bis[(Z)-octadec-9-enoxy]-oxoazanium?
The IUPAC name of azane;bis[(Z)-octadec-9-enoxy]-oxoazanium (CID 88697345) is azane;bis[(Z)-octadec-9-enoxy]-oxoazanium.
What is the SMILES notation for azane;bis[(Z)-octadec-9-enoxy]-oxoazanium?
The canonical SMILES for azane;bis[(Z)-octadec-9-enoxy]-oxoazanium is CCCCCCCC/C=C\CCCCCCCCO[N+](=O)OCCCCCCCC/C=C\CCCCCCCC.N.
What is the InChIKey of azane;bis[(Z)-octadec-9-enoxy]-oxoazanium?
The InChIKey is MPHBASQSUIQSRM-AWLASTDMSA-N. The full InChI is InChI=1S/C36H70NO3.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3;1H3/q+1;/b19-17-,20-18-;.
What are the key properties of azane;bis[(Z)-octadec-9-enoxy]-oxoazanium?
azane;bis[(Z)-octadec-9-enoxy]-oxoazanium has a molecular weight of 581.99 g/mol, XLogP of 12.87, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis[(Z)-octadec-9-enoxy]-oxoazanium is sourced from PubChem (CID 88697345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).