2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate

C15H23NO6S2 — CID 175853622

IUPAC2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate
SMILESCC1C(C)(C)c2ccccc2[N+]1(CCCCS(=O)(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C15H23NO6S2/c1-12-15(2,3)13-8-4-5-9-14(13)16(12,24(20,21)22)10-6-7-11-23(17,18)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H-,17,18,19,20,21,22)
InChIKeyYONNMWQGPHOKNY-UHFFFAOYSA-N
MW377.48 g/mol
LogP1.80
Rot. Bonds6

About 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate

2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate (PubChem CID 175853622) has the molecular formula C15H23NO6S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate
PubChem CID175853622
Molecular FormulaC15H23NO6S2
Molecular Weight377.48 g/mol
Exact Mass377.10
IUPAC Name2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate
SMILESCC1C(C)(C)c2ccccc2[N+]1(CCCCS(=O)(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C15H23NO6S2/c1-12-15(2,3)13-8-4-5-9-14(13)16(12,24(20,21)22)10-6-7-11-23(17,18)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H-,17,18,19,20,21,22)
InChIKeyYONNMWQGPHOKNY-UHFFFAOYSA-N
XLogP1.80
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate?
The IUPAC name of 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate (CID 175853622) is 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate.
What is the SMILES notation for 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate?
The canonical SMILES for 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate is CC1C(C)(C)c2ccccc2[N+]1(CCCCS(=O)(=O)O)S(=O)(=O)[O-].
What is the InChIKey of 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate?
The InChIKey is YONNMWQGPHOKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S2/c1-12-15(2,3)13-8-4-5-9-14(13)16(12,24(20,21)22)10-6-7-11-23(17,18)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H-,17,18,19,20,21,22).
What are the key properties of 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate?
2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate has a molecular weight of 377.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(4-sulfobutyl)-2H-indol-1-ium-1-sulfonate is sourced from PubChem (CID 175853622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).