1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate

C46H90N6O6 — CID 90879309

IUPAC1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate
SMILESCCCCCCCNC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(OC(=O)NCCCCCCN=C=O)CC1(C)C
InChIInChI=1S/C18H33N3O3.C18H36N2O2.C10H21NO/c1-17(2)12-15(13-18(3,4)21(17)5)24-16(23)20-11-9-7-6-8-10-19-14-22;1-7-8-9-10-11-12-19-16(21)22-15-13-17(2,3)20(6)18(4,5)14-15;1-9(2)6-8(12)7-10(3,4)11(9)5/h15H,6-13H2,1-5H3,(H,20,23);15H,7-14H2,1-6H3,(H,19,21);8,12H,6-7H2,1-5H3
InChIKeyNMCFHJBYPSZLNB-UHFFFAOYSA-N
MW823.26 g/mol
LogP9.22
Rot. Bonds15

About 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate

1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate (PubChem CID 90879309) has the molecular formula C46H90N6O6 and a molecular weight of 823.26 g/mol. Its IUPAC name is 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate.

Molecular Properties

Compound Name1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate
PubChem CID90879309
Molecular FormulaC46H90N6O6
Molecular Weight823.26 g/mol
Exact Mass822.69
IUPAC Name1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate
SMILESCCCCCCCNC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(OC(=O)NCCCCCCN=C=O)CC1(C)C
InChIInChI=1S/C18H33N3O3.C18H36N2O2.C10H21NO/c1-17(2)12-15(13-18(3,4)21(17)5)24-16(23)20-11-9-7-6-8-10-19-14-22;1-7-8-9-10-11-12-19-16(21)22-15-13-17(2,3)20(6)18(4,5)14-15;1-9(2)6-8(12)7-10(3,4)11(9)5/h15H,6-13H2,1-5H3,(H,20,23);15H,7-14H2,1-6H3,(H,19,21);8,12H,6-7H2,1-5H3
InChIKeyNMCFHJBYPSZLNB-UHFFFAOYSA-N
XLogP9.22
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.26
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate with MolForge

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Related Compounds

(1,2,2,6,6-pentamethylpiperidin-4-yl) N-hexylcarbamate
CID 54571044
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-oxononanoate
CID 122576180
1-isocyanatodotriacontane
CID 87857577
cyclopropyl N-butylcarbamate
CID 165447718
1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate
CID 90704888
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl butanedioate;1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 10-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
CID 123159299
butane-1,2,3,4-tetracarboxylic acid;1,2,2,6,6-pentamethylpiperidin-4-ol
CID 67948772
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
1-O-methyl 8-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) octanedioate
CID 164740961
1-(9-isocyanatononyl)-1-pentylcyclohexane
CID 21257289

Frequently Asked Questions

What is the IUPAC name of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate?
The IUPAC name of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate (CID 90879309) is 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate.
What is the SMILES notation for 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate?
The canonical SMILES for 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate is CCCCCCCNC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(OC(=O)NCCCCCCN=C=O)CC1(C)C.
What is the InChIKey of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate?
The InChIKey is NMCFHJBYPSZLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3.C18H36N2O2.C10H21NO/c1-17(2)12-15(13-18(3,4)21(17)5)24-16(23)20-11-9-7-6-8-10-19-14-22;1-7-8-9-10-11-12-19-16(21)22-15-13-17(2,3)20(6)18(4,5)14-15;1-9(2)6-8(12)7-10(3,4)11(9)5/h15H,6-13H2,1-5H3,(H,20,23);15H,7-14H2,1-6H3,(H,19,21);8,12H,6-7H2,1-5H3.
What are the key properties of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate?
1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate has a molecular weight of 823.26 g/mol, XLogP of 9.22, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-heptylcarbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(6-isocyanatohexyl)carbamate is sourced from PubChem (CID 90879309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).