bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine

C57H112N2O4 — CID 56842667

IUPACbis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2.2C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b3*10-9-
InChIKeyVTXWSJAEIWTHCL-DJNDIFCPSA-N
MW889.53 g/mol
LogP18.18
Rot. Bonds49

About bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine

bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 56842667) has the molecular formula C57H112N2O4 and a molecular weight of 889.53 g/mol. Its IUPAC name is bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound Namebis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
PubChem CID56842667
Molecular FormulaC57H112N2O4
Molecular Weight889.53 g/mol
Exact Mass888.86
IUPAC Namebis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2.2C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b3*10-9-
InChIKeyVTXWSJAEIWTHCL-DJNDIFCPSA-N
XLogP18.18
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.53
LogP ≤ 518.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (CID 56842667) is bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN.
What is the InChIKey of bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is VTXWSJAEIWTHCL-DJNDIFCPSA-N. The full InChI is InChI=1S/C21H44N2.2C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b3*10-9-.
What are the key properties of bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 889.53 g/mol, XLogP of 18.18, 49 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-octadec-9-enoic acid);N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 56842667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).