3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid

C17H26NO7S2+ — CID 123390640

IUPAC3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
SMILESCOCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)OC)ccc21
InChIInChI=1S/C17H25NO7S2/c1-13-17(2,8-5-11-26(19,20)21)15-12-14(27(22,23)25-4)6-7-16(15)18(13)9-10-24-3/h6-7,12H,5,8-11H2,1-4H3/p+1
InChIKeyOCCWRPCZOOESRB-UHFFFAOYSA-O
MW420.53 g/mol
LogP1.71
Rot. Bonds9

About 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid

3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid (PubChem CID 123390640) has the molecular formula C17H26NO7S2+ and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
PubChem CID123390640
Molecular FormulaC17H26NO7S2+
Molecular Weight420.53 g/mol
Exact Mass420.11
IUPAC Name3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
SMILESCOCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)OC)ccc21
InChIInChI=1S/C17H25NO7S2/c1-13-17(2,8-5-11-26(19,20)21)15-12-14(27(22,23)25-4)6-7-16(15)18(13)9-10-24-3/h6-7,12H,5,8-11H2,1-4H3/p+1
InChIKeyOCCWRPCZOOESRB-UHFFFAOYSA-O
XLogP1.71
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
CID 87293189
CID 87293189
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 123459653

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid (CID 123390640) is 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid is COCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)OC)ccc21.
What is the InChIKey of 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is OCCWRPCZOOESRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO7S2/c1-13-17(2,8-5-11-26(19,20)21)15-12-14(27(22,23)25-4)6-7-16(15)18(13)9-10-24-3/h6-7,12H,5,8-11H2,1-4H3/p+1.
What are the key properties of 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid?
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 420.53 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123390640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).