[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate

C31H46N2O7S2 — CID 10817686

IUPAC[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](C[N+](C)(C)C)O1.CS(=O)(=O)[O-]
InChIInChI=1S/C30H43N2O4S.CH4O3S/c1-28(2)26-16-17-29(28,30(18-26)35-22-27(36-30)21-32(3,4)5)23-37(33,34)31(19-24-12-8-6-9-13-24)20-25-14-10-7-11-15-25;1-5(2,3)4/h6-15,26-27H,16-23H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/t26-,27-,29+,30+;/m0./s1
InChIKeyXLVRFYCQJRVGPM-GRLLHLTGSA-M
MW622.85 g/mol
LogP3.82
Rot. Bonds9

About [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate

[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate (PubChem CID 10817686) has the molecular formula C31H46N2O7S2 and a molecular weight of 622.85 g/mol. Its IUPAC name is [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate.

Molecular Properties

Compound Name[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate
PubChem CID10817686
Molecular FormulaC31H46N2O7S2
Molecular Weight622.85 g/mol
Exact Mass622.27
IUPAC Name[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](C[N+](C)(C)C)O1.CS(=O)(=O)[O-]
InChIInChI=1S/C30H43N2O4S.CH4O3S/c1-28(2)26-16-17-29(28,30(18-26)35-22-27(36-30)21-32(3,4)5)23-37(33,34)31(19-24-12-8-6-9-13-24)20-25-14-10-7-11-15-25;1-5(2,3)4/h6-15,26-27H,16-23H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/t26-,27-,29+,30+;/m0./s1
InChIKeyXLVRFYCQJRVGPM-GRLLHLTGSA-M
XLogP3.82
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate with MolForge

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Related Compounds

N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
CID 18654637
[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 10793041
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium
CID 10817687
N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 11799109
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 102017238

Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate?
The IUPAC name of [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate (CID 10817686) is [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate.
What is the SMILES notation for [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate?
The canonical SMILES for [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](C[N+](C)(C)C)O1.CS(=O)(=O)[O-].
What is the InChIKey of [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate?
The InChIKey is XLVRFYCQJRVGPM-GRLLHLTGSA-M. The full InChI is InChI=1S/C30H43N2O4S.CH4O3S/c1-28(2)26-16-17-29(28,30(18-26)35-22-27(36-30)21-32(3,4)5)23-37(33,34)31(19-24-12-8-6-9-13-24)20-25-14-10-7-11-15-25;1-5(2,3)4/h6-15,26-27H,16-23H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/t26-,27-,29+,30+;/m0./s1.
What are the key properties of [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate?
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate has a molecular weight of 622.85 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate is sourced from PubChem (CID 10817686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).