12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid

C22H42N3O5+ — CID 163166035

IUPAC12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid
SMILESCC1NC(CCCCCCC(CO)CCC(O)CC(=O)O)C([NH+]2CC=NC2)CC1O
InChIInChI=1S/C22H41N3O5/c1-16-21(28)13-20(25-11-10-23-15-25)19(24-16)7-5-3-2-4-6-17(14-26)8-9-18(27)12-22(29)30/h10,16-21,24,26-28H,2-9,11-15H2,1H3,(H,29,30)/p+1
InChIKeySTKOPELNMTWEEW-UHFFFAOYSA-O
MW428.59 g/mol
LogP-0.04
Rot. Bonds14

About 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid

12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid (PubChem CID 163166035) has the molecular formula C22H42N3O5+ and a molecular weight of 428.59 g/mol. Its IUPAC name is 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid.

Molecular Properties

Compound Name12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid
PubChem CID163166035
Molecular FormulaC22H42N3O5+
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Name12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid
SMILESCC1NC(CCCCCCC(CO)CCC(O)CC(=O)O)C([NH+]2CC=NC2)CC1O
InChIInChI=1S/C22H41N3O5/c1-16-21(28)13-20(25-11-10-23-15-25)19(24-16)7-5-3-2-4-6-17(14-26)8-9-18(27)12-22(29)30/h10,16-21,24,26-28H,2-9,11-15H2,1H3,(H,29,30)/p+1
InChIKeySTKOPELNMTWEEW-UHFFFAOYSA-O
XLogP-0.04
TPSA126.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid?
The IUPAC name of 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid (CID 163166035) is 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid.
What is the SMILES notation for 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid?
The canonical SMILES for 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid is CC1NC(CCCCCCC(CO)CCC(O)CC(=O)O)C([NH+]2CC=NC2)CC1O.
What is the InChIKey of 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid?
The InChIKey is STKOPELNMTWEEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H41N3O5/c1-16-21(28)13-20(25-11-10-23-15-25)19(24-16)7-5-3-2-4-6-17(14-26)8-9-18(27)12-22(29)30/h10,16-21,24,26-28H,2-9,11-15H2,1H3,(H,29,30)/p+1.
What are the key properties of 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid?
12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid has a molecular weight of 428.59 g/mol, XLogP of -0.04, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid is sourced from PubChem (CID 163166035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).