4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate

C51H95N3O9 — CID 87947023

IUPAC4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate
SMILESCCCCCCCCCCCCCCCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.O=C(O)OC(=O)OC(=O)OC(=O)O
InChIInChI=1S/C47H93N3.C4H2O9/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-47(38-32-41(2,3)48(14)42(4,5)33-38,39-34-43(6,7)49(15)44(8,9)35-39)40-36-45(10,11)50(16)46(12,13)37-40;5-1(6)11-3(9)13-4(10)12-2(7)8/h38-40H,17-37H2,1-16H3;(H,5,6)(H,7,8)
InChIKeyTVDLCAPDHYUSRO-UHFFFAOYSA-N
MW894.33 g/mol
LogP14.17
Rot. Bonds18

About 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate

4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate (PubChem CID 87947023) has the molecular formula C51H95N3O9 and a molecular weight of 894.33 g/mol. Its IUPAC name is 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate.

Molecular Properties

Compound Name4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate
PubChem CID87947023
Molecular FormulaC51H95N3O9
Molecular Weight894.33 g/mol
Exact Mass893.71
IUPAC Name4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate
SMILESCCCCCCCCCCCCCCCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.O=C(O)OC(=O)OC(=O)OC(=O)O
InChIInChI=1S/C47H93N3.C4H2O9/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-47(38-32-41(2,3)48(14)42(4,5)33-38,39-34-43(6,7)49(15)44(8,9)35-39)40-36-45(10,11)50(16)46(12,13)37-40;5-1(6)11-3(9)13-4(10)12-2(7)8/h38-40H,17-37H2,1-16H3;(H,5,6)(H,7,8)
InChIKeyTVDLCAPDHYUSRO-UHFFFAOYSA-N
XLogP14.17
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.33
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid
CID 154186803
2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)decanoic acid
CID 157140421
carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
CID 175465520
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
1,2,2,4,6,6-hexamethylpiperidine;octadecanoic acid
CID 21292200
2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
CID 71059725
(1,2,2,6,6-pentamethylpiperidin-4-yl) N-hexylcarbamate
CID 54571044
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-oxononanoate
CID 122576180
carboxy hexoxycarbonyl carbonate
CID 174914086
2,2-bis(2,2,6,6-tetramethyl-1-nonoxypiperidin-4-yl)decanedioate
CID 18533682
1,2,2,6,6-pentamethyl-4-octoxypiperidine
CID 155074808
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid
CID 151111042

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate?
The IUPAC name of 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate (CID 87947023) is 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate.
What is the SMILES notation for 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate?
The canonical SMILES for 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate is CCCCCCCCCCCCCCCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.O=C(O)OC(=O)OC(=O)OC(=O)O.
What is the InChIKey of 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate?
The InChIKey is TVDLCAPDHYUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93N3.C4H2O9/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-47(38-32-41(2,3)48(14)42(4,5)33-38,39-34-43(6,7)49(15)44(8,9)35-39)40-36-45(10,11)50(16)46(12,13)37-40;5-1(6)11-3(9)13-4(10)12-2(7)8/h38-40H,17-37H2,1-16H3;(H,5,6)(H,7,8).
What are the key properties of 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate?
4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate has a molecular weight of 894.33 g/mol, XLogP of 14.17, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate is sourced from PubChem (CID 87947023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).