(3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride

C23H32ClNO4 — CID 12602688

IUPAC(3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride
SMILESCC(=O)OC1C[N+]2(COC(=O)C(c3ccccc3)C3CCCC3)CCC1CC2.[Cl-]
InChIInChI=1S/C23H32NO4.ClH/c1-17(25)28-21-15-24(13-11-18(21)12-14-24)16-27-23(26)22(20-9-5-6-10-20)19-7-3-2-4-8-19;/h2-4,7-8,18,20-22H,5-6,9-16H2,1H3;1H/q+1;/p-1
InChIKeyTVUAAJVVBDUTDM-UHFFFAOYSA-M
MW421.97 g/mol
LogP0.64
Rot. Bonds6

About (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride

(3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride (PubChem CID 12602688) has the molecular formula C23H32ClNO4 and a molecular weight of 421.97 g/mol. Its IUPAC name is (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride.

Molecular Properties

Compound Name(3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride
PubChem CID12602688
Molecular FormulaC23H32ClNO4
Molecular Weight421.97 g/mol
Exact Mass421.20
IUPAC Name(3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride
SMILESCC(=O)OC1C[N+]2(COC(=O)C(c3ccccc3)C3CCCC3)CCC1CC2.[Cl-]
InChIInChI=1S/C23H32NO4.ClH/c1-17(25)28-21-15-24(13-11-18(21)12-14-24)16-27-23(26)22(20-9-5-6-10-20)19-7-3-2-4-8-19;/h2-4,7-8,18,20-22H,5-6,9-16H2,1H3;1H/q+1;/p-1
InChIKeyTVUAAJVVBDUTDM-UHFFFAOYSA-M
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride?
The IUPAC name of (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride (CID 12602688) is (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride.
What is the SMILES notation for (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride?
The canonical SMILES for (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride is CC(=O)OC1C[N+]2(COC(=O)C(c3ccccc3)C3CCCC3)CCC1CC2.[Cl-].
What is the InChIKey of (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride?
The InChIKey is TVUAAJVVBDUTDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO4.ClH/c1-17(25)28-21-15-24(13-11-18(21)12-14-24)16-27-23(26)22(20-9-5-6-10-20)19-7-3-2-4-8-19;/h2-4,7-8,18,20-22H,5-6,9-16H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride?
(3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride has a molecular weight of 421.97 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride is sourced from PubChem (CID 12602688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).