2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde

C31H56N2O2 — CID 174773991

IUPAC2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde
SMILESCCCCCCCCCCCCC1CC(C2CCN(C)C(C)(C)C2(C)C)C2CCC(C(=O)C=O)N12
InChIInChI=1S/C31H56N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-24-22-25(27-18-19-28(33(24)27)29(35)23-34)26-20-21-32(6)31(4,5)30(26,2)3/h23-28H,7-22H2,1-6H3
InChIKeyNPSQHPYFMVZWIR-UHFFFAOYSA-N
MW488.80 g/mol
LogP7.04
Rot. Bonds14

About 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde

2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde (PubChem CID 174773991) has the molecular formula C31H56N2O2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde
PubChem CID174773991
Molecular FormulaC31H56N2O2
Molecular Weight488.80 g/mol
Exact Mass488.43
IUPAC Name2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde
SMILESCCCCCCCCCCCCC1CC(C2CCN(C)C(C)(C)C2(C)C)C2CCC(C(=O)C=O)N12
InChIInChI=1S/C31H56N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-24-22-25(27-18-19-28(33(24)27)29(35)23-34)26-20-21-32(6)31(4,5)30(26,2)3/h23-28H,7-22H2,1-6H3
InChIKeyNPSQHPYFMVZWIR-UHFFFAOYSA-N
XLogP7.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(1-methyl-5-pentylpyrrolidin-2-yl)ethanone
CID 143089491
2-[4-dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 174471334
azane;2-[4-dodec-2-enyl-1-(1,2,2,3-tetramethylpiperidin-4-yl)pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 175351975
1-(4-heptylpiperidin-1-yl)ethanone
CID 155216374
4-pentylpiperidine-1-carbaldehyde
CID 13418208
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
2-decylaziridine-1-carboxamide
CID 175486597
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100
1-(2-dodecylaziridin-1-yl)prop-2-en-1-one
CID 175146635
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
carbonyl dichloride;pentylcyclohexane
CID 19977556
4-butyl-1-octylpiperidine
CID 171570418

Frequently Asked Questions

What is the IUPAC name of 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde (CID 174773991) is 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde is CCCCCCCCCCCCC1CC(C2CCN(C)C(C)(C)C2(C)C)C2CCC(C(=O)C=O)N12.
What is the InChIKey of 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde?
The InChIKey is NPSQHPYFMVZWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-24-22-25(27-18-19-28(33(24)27)29(35)23-34)26-20-21-32(6)31(4,5)30(26,2)3/h23-28H,7-22H2,1-6H3.
What are the key properties of 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde?
2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde has a molecular weight of 488.80 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-dodecyl-7-(1,2,2,3,3-pentamethylpiperidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174773991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).