1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate

C16H23NO7S2 — CID 172863311

IUPAC1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCOCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C16H23NO7S2/c1-12-16(2,7-4-10-25(18,19)20)14-11-13(26(21,22)23)5-6-15(14)17(12)8-9-24-3/h5-6,11H,4,7-10H2,1-3H3,(H-,18,19,20,21,22,23)
InChIKeyZQMURQCKESIGJV-UHFFFAOYSA-N
MW405.49 g/mol
LogP1.28
Rot. Bonds8

About 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate

1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 172863311) has the molecular formula C16H23NO7S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
PubChem CID172863311
Molecular FormulaC16H23NO7S2
Molecular Weight405.49 g/mol
Exact Mass405.09
IUPAC Name1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCOCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C16H23NO7S2/c1-12-16(2,7-4-10-25(18,19)20)14-11-13(26(21,22)23)5-6-15(14)17(12)8-9-24-3/h5-6,11H,4,7-10H2,1-3H3,(H-,18,19,20,21,22,23)
InChIKeyZQMURQCKESIGJV-UHFFFAOYSA-N
XLogP1.28
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.28
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_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
CID 87293189
CID 87293189
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
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
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
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
CID 169424194
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The IUPAC name of 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 172863311) is 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The canonical SMILES for 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate is COCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The InChIKey is ZQMURQCKESIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S2/c1-12-16(2,7-4-10-25(18,19)20)14-11-13(26(21,22)23)5-6-15(14)17(12)8-9-24-3/h5-6,11H,4,7-10H2,1-3H3,(H-,18,19,20,21,22,23).
What are the key properties of 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 405.49 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 172863311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).