[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol

C40H62NO6+ — CID 177226217

IUPAC[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol
SMILESCCCCCCCCCCCC(=O)OCOC(C(=O)OC1CC(C)[N+]2(CCCC2)C(CC)C1)(c1ccccc1)c1ccccc1.CO
InChIInChI=1S/C39H58NO5.CH4O/c1-4-6-7-8-9-10-11-12-19-26-37(41)43-31-44-39(33-22-15-13-16-23-33,34-24-17-14-18-25-34)38(42)45-36-29-32(3)40(27-20-21-28-40)35(5-2)30-36;1-2/h13-18,22-25,32,35-36H,4-12,19-21,26-31H2,1-3H3;2H,1H3/q+1;
InChIKeyALRBHDXHRSBQSC-UHFFFAOYSA-N
MW652.94 g/mol
LogP8.46
Rot. Bonds18

About [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol

[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol (PubChem CID 177226217) has the molecular formula C40H62NO6+ and a molecular weight of 652.94 g/mol. Its IUPAC name is [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol.

Molecular Properties

Compound Name[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol
PubChem CID177226217
Molecular FormulaC40H62NO6+
Molecular Weight652.94 g/mol
Exact Mass652.46
IUPAC Name[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol
SMILESCCCCCCCCCCCC(=O)OCOC(C(=O)OC1CC(C)[N+]2(CCCC2)C(CC)C1)(c1ccccc1)c1ccccc1.CO
InChIInChI=1S/C39H58NO5.CH4O/c1-4-6-7-8-9-10-11-12-19-26-37(41)43-31-44-39(33-22-15-13-16-23-33,34-24-17-14-18-25-34)38(42)45-36-29-32(3)40(27-20-21-28-40)35(5-2)30-36;1-2/h13-18,22-25,32,35-36H,4-12,19-21,26-31H2,1-3H3;2H,1H3/q+1;
InChIKeyALRBHDXHRSBQSC-UHFFFAOYSA-N
XLogP8.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.94
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride
CID 172566690
(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol
CID 177226421
tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate
CID 177226536
4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate
CID 177224739
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate
CID 177226672
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl hexadecanoate formate
CID 172566640
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate
CID 172567397
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172567484
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-(1-chlorodecoxy)-2,2-diphenylacetate
CID 172567456
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride
CID 172567555
[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methoxy]ethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177226411

Frequently Asked Questions

What is the IUPAC name of [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol?
The IUPAC name of [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol (CID 177226217) is [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol.
What is the SMILES notation for [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol?
The canonical SMILES for [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol is CCCCCCCCCCCC(=O)OCOC(C(=O)OC1CC(C)[N+]2(CCCC2)C(CC)C1)(c1ccccc1)c1ccccc1.CO.
What is the InChIKey of [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol?
The InChIKey is ALRBHDXHRSBQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58NO5.CH4O/c1-4-6-7-8-9-10-11-12-19-26-37(41)43-31-44-39(33-22-15-13-16-23-33,34-24-17-14-18-25-34)38(42)45-36-29-32(3)40(27-20-21-28-40)35(5-2)30-36;1-2/h13-18,22-25,32,35-36H,4-12,19-21,26-31H2,1-3H3;2H,1H3/q+1;.
What are the key properties of [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol?
[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol has a molecular weight of 652.94 g/mol, XLogP of 8.46, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol is sourced from PubChem (CID 177226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).