3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium

C20H39N2O2+ — CID 58131057

IUPAC3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium
SMILESCCCCCCCC/C=C\CC(=O)NCCC[N+](C)(C)CC(C)=O
InChIInChI=1S/C20H38N2O2/c1-5-6-7-8-9-10-11-12-13-15-20(24)21-16-14-17-22(3,4)18-19(2)23/h12-13H,5-11,14-18H2,1-4H3/p+1/b13-12-
InChIKeyNRPNORYFERHVNJ-SEYXRHQNSA-O
MW339.54 g/mol
LogP3.86
Rot. Bonds15

About 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium

3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium (PubChem CID 58131057) has the molecular formula C20H39N2O2+ and a molecular weight of 339.54 g/mol. Its IUPAC name is 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium.

Molecular Properties

Compound Name3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium
PubChem CID58131057
Molecular FormulaC20H39N2O2+
Molecular Weight339.54 g/mol
Exact Mass339.30
IUPAC Name3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium
SMILESCCCCCCCC/C=C\CC(=O)NCCC[N+](C)(C)CC(C)=O
InChIInChI=1S/C20H38N2O2/c1-5-6-7-8-9-10-11-12-13-15-20(24)21-16-14-17-22(3,4)18-19(2)23/h12-13H,5-11,14-18H2,1-4H3/p+1/b13-12-
InChIKeyNRPNORYFERHVNJ-SEYXRHQNSA-O
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium?
The IUPAC name of 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium (CID 58131057) is 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium.
What is the SMILES notation for 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium?
The canonical SMILES for 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium is CCCCCCCC/C=C\CC(=O)NCCC[N+](C)(C)CC(C)=O.
What is the InChIKey of 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium?
The InChIKey is NRPNORYFERHVNJ-SEYXRHQNSA-O. The full InChI is InChI=1S/C20H38N2O2/c1-5-6-7-8-9-10-11-12-13-15-20(24)21-16-14-17-22(3,4)18-19(2)23/h12-13H,5-11,14-18H2,1-4H3/p+1/b13-12-.
What are the key properties of 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium?
3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium has a molecular weight of 339.54 g/mol, XLogP of 3.86, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-dodec-3-enoyl]amino]propyl-dimethyl-(2-oxopropyl)azanium is sourced from PubChem (CID 58131057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).