2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid

C15H22NO6S2+ — CID 56614138

IUPAC2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cccc(S(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C15H21NO6S2/c1-11-15(2,3)14-12(7-6-8-13(14)24(20,21)22)16(11)9-4-5-10-23(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H-,17,18,19,20,21,22)/p+1
InChIKeyJVQKUTCXDBCTPP-UHFFFAOYSA-O
MW376.48 g/mol
LogP2.00
Rot. Bonds6

About 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid

2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid (PubChem CID 56614138) has the molecular formula C15H22NO6S2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
PubChem CID56614138
Molecular FormulaC15H22NO6S2+
Molecular Weight376.48 g/mol
Exact Mass376.09
IUPAC Name2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cccc(S(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C15H21NO6S2/c1-11-15(2,3)14-12(7-6-8-13(14)24(20,21)22)16(11)9-4-5-10-23(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H-,17,18,19,20,21,22)/p+1
InChIKeyJVQKUTCXDBCTPP-UHFFFAOYSA-O
XLogP2.00
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260911
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260754
1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid
CID 152768984
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid?
The IUPAC name of 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid (CID 56614138) is 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid.
What is the SMILES notation for 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid?
The canonical SMILES for 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid is CC1=[N+](CCCCS(=O)(=O)O)c2cccc(S(=O)(=O)O)c2C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid?
The InChIKey is JVQKUTCXDBCTPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO6S2/c1-11-15(2,3)14-12(7-6-8-13(14)24(20,21)22)16(11)9-4-5-10-23(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H-,17,18,19,20,21,22)/p+1.
What are the key properties of 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid?
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid has a molecular weight of 376.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid is sourced from PubChem (CID 56614138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).