2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate

C14H19NO9S3 — CID 172998554

IUPAC2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)O)c2c(cc(S(=O)(=O)O)cc2S(=O)(=O)[O-])C1(C)C
InChIInChI=1S/C14H19NO9S3/c1-9-14(2,3)11-7-10(26(19,20)21)8-12(27(22,23)24)13(11)15(9)5-4-6-25(16,17)18/h7-8H,4-6H2,1-3H3,(H2-,16,17,18,19,20,21,22,23,24)
InChIKeySYSMOZKHODJHMW-UHFFFAOYSA-N
MW441.51 g/mol
LogP0.51
Rot. Bonds6

About 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate

2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate (PubChem CID 172998554) has the molecular formula C14H19NO9S3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate.

Molecular Properties

Compound Name2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate
PubChem CID172998554
Molecular FormulaC14H19NO9S3
Molecular Weight441.51 g/mol
Exact Mass441.02
IUPAC Name2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)O)c2c(cc(S(=O)(=O)O)cc2S(=O)(=O)[O-])C1(C)C
InChIInChI=1S/C14H19NO9S3/c1-9-14(2,3)11-7-10(26(19,20)21)8-12(27(22,23)24)13(11)15(9)5-4-6-25(16,17)18/h7-8H,4-6H2,1-3H3,(H2-,16,17,18,19,20,21,22,23,24)
InChIKeySYSMOZKHODJHMW-UHFFFAOYSA-N
XLogP0.51
TPSA168.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
CID 87293189
CID 87293189
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate?
The IUPAC name of 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate (CID 172998554) is 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate.
What is the SMILES notation for 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate?
The canonical SMILES for 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate is CC1=[N+](CCCS(=O)(=O)O)c2c(cc(S(=O)(=O)O)cc2S(=O)(=O)[O-])C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate?
The InChIKey is SYSMOZKHODJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO9S3/c1-9-14(2,3)11-7-10(26(19,20)21)8-12(27(22,23)24)13(11)15(9)5-4-6-25(16,17)18/h7-8H,4-6H2,1-3H3,(H2-,16,17,18,19,20,21,22,23,24).
What are the key properties of 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate?
2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate has a molecular weight of 441.51 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate is sourced from PubChem (CID 172998554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).