1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine

C27H51N4O4+ — CID 166148904

IUPAC1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)CC(OCCCn2cc[n+](CCCOC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C27H51N4O4/c1-24(2)17-22(18-25(3,4)30(24)32)34-15-9-11-28-13-14-29(21-28)12-10-16-35-23-19-26(5,6)31(33)27(7,8)20-23/h13-14,21-23,32-33H,9-12,15-20H2,1-8H3/q+1
InChIKeyIDBUCNVHHJQYHV-UHFFFAOYSA-N
MW495.73 g/mol
LogP4.41
Rot. Bonds10

About 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine

1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine (PubChem CID 166148904) has the molecular formula C27H51N4O4+ and a molecular weight of 495.73 g/mol. Its IUPAC name is 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine
PubChem CID166148904
Molecular FormulaC27H51N4O4+
Molecular Weight495.73 g/mol
Exact Mass495.39
IUPAC Name1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)CC(OCCCn2cc[n+](CCCOC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C27H51N4O4/c1-24(2)17-22(18-25(3,4)30(24)32)34-15-9-11-28-13-14-29(21-28)12-10-16-35-23-19-26(5,6)31(33)27(7,8)20-23/h13-14,21-23,32-33H,9-12,15-20H2,1-8H3/q+1
InChIKeyIDBUCNVHHJQYHV-UHFFFAOYSA-N
XLogP4.41
TPSA74.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.73
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine (CID 166148904) is 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine is CC1(C)CC(OCCCn2cc[n+](CCCOC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.
What is the InChIKey of 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine?
The InChIKey is IDBUCNVHHJQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N4O4/c1-24(2)17-22(18-25(3,4)30(24)32)34-15-9-11-28-13-14-29(21-28)12-10-16-35-23-19-26(5,6)31(33)27(7,8)20-23/h13-14,21-23,32-33H,9-12,15-20H2,1-8H3/q+1.
What are the key properties of 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine?
1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine has a molecular weight of 495.73 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 166148904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).