ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium

C23H45N2O2+ — CID 144912618

IUPACethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium
SMILESCC.CCCCCC/C=C\CCCCCCC/C=C/C(=O)CNC(=O)C[NH3+]
InChIInChI=1S/C21H38N2O2.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19-23-21(25)18-22;1-2/h7-8,16-17H,2-6,9-15,18-19,22H2,1H3,(H,23,25);1-2H3/p+1/b8-7-,17-16+;
InChIKeyJMHVIYXNVBSYTK-QBXWNIDZSA-O
MW381.63 g/mol
LogP4.75
Rot. Bonds17

About ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium

ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium (PubChem CID 144912618) has the molecular formula C23H45N2O2+ and a molecular weight of 381.63 g/mol. Its IUPAC name is ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium.

Molecular Properties

Compound Nameethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium
PubChem CID144912618
Molecular FormulaC23H45N2O2+
Molecular Weight381.63 g/mol
Exact Mass381.35
IUPAC Nameethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium
SMILESCC.CCCCCC/C=C\CCCCCCC/C=C/C(=O)CNC(=O)C[NH3+]
InChIInChI=1S/C21H38N2O2.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19-23-21(25)18-22;1-2/h7-8,16-17H,2-6,9-15,18-19,22H2,1H3,(H,23,25);1-2H3/p+1/b8-7-,17-16+;
InChIKeyJMHVIYXNVBSYTK-QBXWNIDZSA-O
XLogP4.75
TPSA73.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 54.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Motualevic Acid D
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Frequently Asked Questions

What is the IUPAC name of ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium?
The IUPAC name of ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium (CID 144912618) is ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium.
What is the SMILES notation for ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium?
The canonical SMILES for ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium is CC.CCCCCC/C=C\CCCCCCC/C=C/C(=O)CNC(=O)C[NH3+].
What is the InChIKey of ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium?
The InChIKey is JMHVIYXNVBSYTK-QBXWNIDZSA-O. The full InChI is InChI=1S/C21H38N2O2.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19-23-21(25)18-22;1-2/h7-8,16-17H,2-6,9-15,18-19,22H2,1H3,(H,23,25);1-2H3/p+1/b8-7-,17-16+;.
What are the key properties of ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium?
ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium has a molecular weight of 381.63 g/mol, XLogP of 4.75, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-oxo-2-[[(3E,12Z)-2-oxononadeca-3,12-dienyl]amino]ethyl]azanium is sourced from PubChem (CID 144912618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).