(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide

C27H31BrN2O3S — CID 87463403

IUPAC(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.[Br-].c1ccc(Nc2cccs2)cc1
InChIInChI=1S/C17H22NO3.C10H9NS.BrH/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-2-5-9(6-3-1)11-10-7-4-8-12-10;/h2-6,15,17H,7-12H2,1H3;1-8,11H;1H/q+1;;/p-1
InChIKeyAKSQTMTXWKJQFW-UHFFFAOYSA-M
MW543.53 g/mol
LogP2.54
Rot. Bonds6

About (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide (PubChem CID 87463403) has the molecular formula C27H31BrN2O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide.

Molecular Properties

Compound Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide
PubChem CID87463403
Molecular FormulaC27H31BrN2O3S
Molecular Weight543.53 g/mol
Exact Mass542.12
IUPAC Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.[Br-].c1ccc(Nc2cccs2)cc1
InChIInChI=1S/C17H22NO3.C10H9NS.BrH/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-2-5-9(6-3-1)11-10-7-4-8-12-10;/h2-6,15,17H,7-12H2,1H3;1-8,11H;1H/q+1;;/p-1
InChIKeyAKSQTMTXWKJQFW-UHFFFAOYSA-M
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide?
The IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide (CID 87463403) is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide.
What is the SMILES notation for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide?
The canonical SMILES for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide is CC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.[Br-].c1ccc(Nc2cccs2)cc1.
What is the InChIKey of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide?
The InChIKey is AKSQTMTXWKJQFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NO3.C10H9NS.BrH/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-2-5-9(6-3-1)11-10-7-4-8-12-10;/h2-6,15,17H,7-12H2,1H3;1-8,11H;1H/q+1;;/p-1.
What are the key properties of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide?
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide has a molecular weight of 543.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide is sourced from PubChem (CID 87463403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).