(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol

C29H42NO4S+ — CID 177226421

IUPAC(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol
SMILESCCC1CC(OC(=O)C(OCSC)(c2ccccc2)c2ccccc2)CC(C)[N+]12CCCC2.CO
InChIInChI=1S/C28H38NO3S.CH4O/c1-4-25-20-26(19-22(2)29(25)17-11-12-18-29)32-27(30)28(31-21-33-3,23-13-7-5-8-14-23)24-15-9-6-10-16-24;1-2/h5-10,13-16,22,25-26H,4,11-12,17-21H2,1-3H3;2H,1H3/q+1;
InChIKeyGGWRLPHQPIZALC-UHFFFAOYSA-N
MW500.73 g/mol
LogP5.36
Rot. Bonds8

About (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol

(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol (PubChem CID 177226421) has the molecular formula C29H42NO4S+ and a molecular weight of 500.73 g/mol. Its IUPAC name is (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol.

Molecular Properties

Compound Name(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol
PubChem CID177226421
Molecular FormulaC29H42NO4S+
Molecular Weight500.73 g/mol
Exact Mass500.28
IUPAC Name(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol
SMILESCCC1CC(OC(=O)C(OCSC)(c2ccccc2)c2ccccc2)CC(C)[N+]12CCCC2.CO
InChIInChI=1S/C28H38NO3S.CH4O/c1-4-25-20-26(19-22(2)29(25)17-11-12-18-29)32-27(30)28(31-21-33-3,23-13-7-5-8-14-23)24-15-9-6-10-16-24;1-2/h5-10,13-16,22,25-26H,4,11-12,17-21H2,1-3H3;2H,1H3/q+1;
InChIKeyGGWRLPHQPIZALC-UHFFFAOYSA-N
XLogP5.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol
CID 177226217
tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate
CID 177226536
(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate
CID 177225077
(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride
CID 172566690
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride
CID 172567555
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride
CID 172567040
[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate
CID 172566592
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate
CID 172567456
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate
CID 177226479
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172566775
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
CID 172567314

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol?
The IUPAC name of (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol (CID 177226421) is (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol.
What is the SMILES notation for (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol?
The canonical SMILES for (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol is CCC1CC(OC(=O)C(OCSC)(c2ccccc2)c2ccccc2)CC(C)[N+]12CCCC2.CO.
What is the InChIKey of (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol?
The InChIKey is GGWRLPHQPIZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38NO3S.CH4O/c1-4-25-20-26(19-22(2)29(25)17-11-12-18-29)32-27(30)28(31-21-33-3,23-13-7-5-8-14-23)24-15-9-6-10-16-24;1-2/h5-10,13-16,22,25-26H,4,11-12,17-21H2,1-3H3;2H,1H3/q+1;.
What are the key properties of (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol?
(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol has a molecular weight of 500.73 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol is sourced from PubChem (CID 177226421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).