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

C39H78N2O2 — CID 6441611

IUPAC(Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;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;9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-
InChIKeyXRMFYYDQOUSPSM-QZOPMXJLSA-N
MW607.07 g/mol
LogP12.07
Rot. Bonds34

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

(Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 6441611) has the molecular formula C39H78N2O2 and a molecular weight of 607.07 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
PubChem CID6441611
Molecular FormulaC39H78N2O2
Molecular Weight607.07 g/mol
Exact Mass606.61
IUPAC Name(Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;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;9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-
InChIKeyXRMFYYDQOUSPSM-QZOPMXJLSA-N
XLogP12.07
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (CID 6441611) is (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN.
What is the InChIKey of (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is XRMFYYDQOUSPSM-QZOPMXJLSA-N. The full InChI is InChI=1S/C21H44N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;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;9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-.
What are the key properties of (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
(Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 607.07 g/mol, XLogP of 12.07, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 6441611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).