1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione

C34H60NO3+ — CID 20838799

IUPAC1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)[N+]1(CC/C=C/CCCCCCCC)C(=O)CCC1=O
InChIInChI=1S/C34H60NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(36)35(33(37)29-30-34(35)38)31-27-25-23-21-14-12-10-8-6-4-2/h16-17,23,25H,3-15,18-22,24,26-31H2,1-2H3/q+1/b17-16+,25-23+
InChIKeyQBZCNXOQXMXENH-FARAALRRSA-N
MW530.86 g/mol
LogP9.91
Rot. Bonds25

About 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione

1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione (PubChem CID 20838799) has the molecular formula C34H60NO3+ and a molecular weight of 530.86 g/mol. Its IUPAC name is 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione
PubChem CID20838799
Molecular FormulaC34H60NO3+
Molecular Weight530.86 g/mol
Exact Mass530.46
IUPAC Name1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)[N+]1(CC/C=C/CCCCCCCC)C(=O)CCC1=O
InChIInChI=1S/C34H60NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(36)35(33(37)29-30-34(35)38)31-27-25-23-21-14-12-10-8-6-4-2/h16-17,23,25H,3-15,18-22,24,26-31H2,1-2H3/q+1/b17-16+,25-23+
InChIKeyQBZCNXOQXMXENH-FARAALRRSA-N
XLogP9.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-octadec-9-enylpyrrolidin-1-ium-2,5-dione
CID 123842311
(Z)-hexadec-9-enethioic S-acid
CID 121337660
tris((Z)-hexadec-9-enoic acid);scandium
CID 155704201
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-hexadec-8-enoic acid
CID 6430788
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-heptadec-7-en-2-one
CID 90307080
(E)-icos-11-enamide
CID 5365373

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione (CID 20838799) is 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione is CCCCCCCC/C=C/CCCCCCCC(=O)[N+]1(CC/C=C/CCCCCCCC)C(=O)CCC1=O.
What is the InChIKey of 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione?
The InChIKey is QBZCNXOQXMXENH-FARAALRRSA-N. The full InChI is InChI=1S/C34H60NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(36)35(33(37)29-30-34(35)38)31-27-25-23-21-14-12-10-8-6-4-2/h16-17,23,25H,3-15,18-22,24,26-31H2,1-2H3/q+1/b17-16+,25-23+.
What are the key properties of 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione?
1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione has a molecular weight of 530.86 g/mol, XLogP of 9.91, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-dodec-3-enyl]-1-[(E)-octadec-9-enoyl]pyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 20838799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).