1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol

C25H46N2O2 — CID 54020209

IUPAC1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
SMILESCC1(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC(C)(C)N1
InChIInChI=1S/C25H46N2O2/c1-24(2)19-21(20-25(3,4)26-24)15-13-11-9-7-5-6-8-10-12-14-18-27-22(28)16-17-23(27)29/h16-17,21,26,28-29H,5-15,18-20H2,1-4H3
InChIKeyKYJWMMHOOXNVQN-UHFFFAOYSA-N
MW406.66 g/mol
LogP6.75
Rot. Bonds13

About 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol

1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol (PubChem CID 54020209) has the molecular formula C25H46N2O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
PubChem CID54020209
Molecular FormulaC25H46N2O2
Molecular Weight406.66 g/mol
Exact Mass406.36
IUPAC Name1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
SMILESCC1(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC(C)(C)N1
InChIInChI=1S/C25H46N2O2/c1-24(2)19-21(20-25(3,4)26-24)15-13-11-9-7-5-6-8-10-12-14-18-27-22(28)16-17-23(27)29/h16-17,21,26,28-29H,5-15,18-20H2,1-4H3
InChIKeyKYJWMMHOOXNVQN-UHFFFAOYSA-N
XLogP6.75
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Piperidin-4-ylmethyl)pyrrole-2,5-diol
CID 53633036
4-(2,5-Dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidine-1-carbaldehyde
CID 53666381
1-Octadecylpyrrole-2,5-diol
CID 53699736
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
3-Dodecyl-1-(2,2,4,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53782063
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
1-[10-(Dimethylamino)decyl]pyrrole-2,5-diol
CID 53913410
3-Dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53934867
1-[4-[11-(2,5-Dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53935370
1-Docosylpyrrole-2,5-diol
CID 53947028
1-Hexadecylpyrrole-2,5-diol
CID 53969601

Frequently Asked Questions

What is the IUPAC name of 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The IUPAC name of 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol (CID 54020209) is 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol is CC1(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC(C)(C)N1.
What is the InChIKey of 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The InChIKey is KYJWMMHOOXNVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O2/c1-24(2)19-21(20-25(3,4)26-24)15-13-11-9-7-5-6-8-10-12-14-18-27-22(28)16-17-23(27)29/h16-17,21,26,28-29H,5-15,18-20H2,1-4H3.
What are the key properties of 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol has a molecular weight of 406.66 g/mol, XLogP of 6.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2,2,6,6-tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol is sourced from PubChem (CID 54020209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).