[4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium

C36H66N3O6+3 — CID 147702223

IUPAC[4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium
SMILESCC(C)C1CC(Oc2cc(OC3CC(C(C)C)N([OH2+])C(C)(C)C3)cc(OC3CC(C(C)C)N([OH2+])C(C)(C)C3)c2)CC(C)(C)N1[OH2+]
InChIInChI=1S/C36H63N3O6/c1-22(2)31-16-28(19-34(7,8)37(31)40)43-25-13-26(44-29-17-32(23(3)4)38(41)35(9,10)20-29)15-27(14-25)45-30-18-33(24(5)6)39(42)36(11,12)21-30/h13-15,22-24,28-33,40-42H,16-21H2,1-12H3/p+3
InChIKeyGTBSTXRQXFUUIZ-UHFFFAOYSA-Q
MW636.94 g/mol
LogP5.54
Rot. Bonds9

About [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium

[4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium (PubChem CID 147702223) has the molecular formula C36H66N3O6+3 and a molecular weight of 636.94 g/mol. Its IUPAC name is [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium.

Molecular Properties

Compound Name[4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium
PubChem CID147702223
Molecular FormulaC36H66N3O6+3
Molecular Weight636.94 g/mol
Exact Mass636.49
IUPAC Name[4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium
SMILESCC(C)C1CC(Oc2cc(OC3CC(C(C)C)N([OH2+])C(C)(C)C3)cc(OC3CC(C(C)C)N([OH2+])C(C)(C)C3)c2)CC(C)(C)N1[OH2+]
InChIInChI=1S/C36H63N3O6/c1-22(2)31-16-28(19-34(7,8)37(31)40)43-25-13-26(44-29-17-32(23(3)4)38(41)35(9,10)20-29)15-27(14-25)45-30-18-33(24(5)6)39(42)36(11,12)21-30/h13-15,22-24,28-33,40-42H,16-21H2,1-12H3/p+3
InChIKeyGTBSTXRQXFUUIZ-UHFFFAOYSA-Q
XLogP5.54
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?
The IUPAC name of [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium (CID 147702223) is [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium.
What is the SMILES notation for [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?
The canonical SMILES for [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium is CC(C)C1CC(Oc2cc(OC3CC(C(C)C)N([OH2+])C(C)(C)C3)cc(OC3CC(C(C)C)N([OH2+])C(C)(C)C3)c2)CC(C)(C)N1[OH2+].
What is the InChIKey of [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?
The InChIKey is GTBSTXRQXFUUIZ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C36H63N3O6/c1-22(2)31-16-28(19-34(7,8)37(31)40)43-25-13-26(44-29-17-32(23(3)4)38(41)35(9,10)20-29)15-27(14-25)45-30-18-33(24(5)6)39(42)36(11,12)21-30/h13-15,22-24,28-33,40-42H,16-21H2,1-12H3/p+3.
What are the key properties of [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?
[4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium has a molecular weight of 636.94 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[(2,2-dimethyl-1-oxonio-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]-2,2-dimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium is sourced from PubChem (CID 147702223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).