[(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

C30H43N2O4S+ — CID 10817687

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
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
InChIInChI=1S/C30H43N2O4S/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/h6-15,26-27H,16-23H2,1-5H3/q+1/t26-,27-,29+,30+/m0/s1
InChIKeyIESWLQXVUXTZPP-BPYIEZMESA-N
MW527.75 g/mol
LogP4.66
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

[(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 (PubChem CID 10817687) has the molecular formula C30H43N2O4S+ and a molecular weight of 527.75 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.

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
PubChem CID10817687
Molecular FormulaC30H43N2O4S+
Molecular Weight527.75 g/mol
Exact Mass527.29
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
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
InChIInChI=1S/C30H43N2O4S/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/h6-15,26-27H,16-23H2,1-5H3/q+1/t26-,27-,29+,30+/m0/s1
InChIKeyIESWLQXVUXTZPP-BPYIEZMESA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.75
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_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 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;methanesulfonate
CID 10817686
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?
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 (CID 10817687) 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.
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?
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 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.
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?
The InChIKey is IESWLQXVUXTZPP-BPYIEZMESA-N. The full InChI is InChI=1S/C30H43N2O4S/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/h6-15,26-27H,16-23H2,1-5H3/q+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?
[(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 has a molecular weight of 527.75 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 10817687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).