azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde

C27H51N3O2 — CID 175351975

IUPACazane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde
SMILESCCCCCCCCCC=CCC1CC(C(=O)C=O)N(C2CCN(C)C(C)(C)C2C)C1.N
InChIInChI=1S/C27H48N2O2.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-23-19-25(26(31)21-30)29(20-23)24-17-18-28(5)27(3,4)22(24)2;/h14-15,21-25H,6-13,16-20H2,1-5H3;1H3
InChIKeyHHBKXEZSMZSKLI-UHFFFAOYSA-N
MW449.72 g/mol
LogP5.81
Rot. Bonds13

About azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde

azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde (PubChem CID 175351975) has the molecular formula C27H51N3O2 and a molecular weight of 449.72 g/mol. Its IUPAC name is azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Nameazane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde
PubChem CID175351975
Molecular FormulaC27H51N3O2
Molecular Weight449.72 g/mol
Exact Mass449.40
IUPAC Nameazane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde
SMILESCCCCCCCCCC=CCC1CC(C(=O)C=O)N(C2CCN(C)C(C)(C)C2C)C1.N
InChIInChI=1S/C27H48N2O2.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-23-19-25(26(31)21-30)29(20-23)24-17-18-28(5)27(3,4)22(24)2;/h14-15,21-25H,6-13,16-20H2,1-5H3;1H3
InChIKeyHHBKXEZSMZSKLI-UHFFFAOYSA-N
XLogP5.81
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 174471334
[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495472
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
carbonic acid;(Z)-octadec-9-ene
CID 87599003
3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
acetic acid;(E)-tetradec-7-ene
CID 174697247
(Z)-N,N-dimethyloctadec-9-enamide;1,1-dimethyl-2-tridecylcyclopropane
CID 174851085
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403

Frequently Asked Questions

What is the IUPAC name of azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde (CID 175351975) is azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde is CCCCCCCCCC=CCC1CC(C(=O)C=O)N(C2CCN(C)C(C)(C)C2C)C1.N.
What is the InChIKey of azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is HHBKXEZSMZSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O2.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-23-19-25(26(31)21-30)29(20-23)24-17-18-28(5)27(3,4)22(24)2;/h14-15,21-25H,6-13,16-20H2,1-5H3;1H3.
What are the key properties of azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde?
azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 449.72 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175351975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).