sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C14H20NNaO6S2+2 — CID 87803043

IUPACsodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.[Na+]
InChIInChI=1S/C14H19NO6S2.Na/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21);/q;+1/p+1
InChIKeyRANLTMVHUAJMKY-UHFFFAOYSA-O
MW385.44 g/mol
LogP-1.39
Rot. Bonds5

About sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 87803043) has the molecular formula C14H20NNaO6S2+2 and a molecular weight of 385.44 g/mol. Its IUPAC name is sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Namesodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID87803043
Molecular FormulaC14H20NNaO6S2+2
Molecular Weight385.44 g/mol
Exact Mass385.06
IUPAC Namesodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.[Na+]
InChIInChI=1S/C14H19NO6S2.Na/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21);/q;+1/p+1
InChIKeyRANLTMVHUAJMKY-UHFFFAOYSA-O
XLogP-1.39
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate
CID 172998554
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 87803043) is sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.[Na+].
What is the InChIKey of sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is RANLTMVHUAJMKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19NO6S2.Na/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21);/q;+1/p+1.
What are the key properties of sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 385.44 g/mol, XLogP of -1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 87803043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).