4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid

C18H28NO6S2+ — CID 59422446

IUPAC4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2ccccc2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C18H27NO6S2/c1-15-18(2,11-5-7-13-26(20,21)22)16-9-3-4-10-17(16)19(15)12-6-8-14-27(23,24)25/h3-4,9-10H,5-8,11-14H2,1-2H3,(H-,20,21,22,23,24,25)/p+1
InChIKeyQBAAOANUCKZHHZ-UHFFFAOYSA-O
MW418.56 g/mol
LogP2.79
Rot. Bonds10

About 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid

4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59422446) has the molecular formula C18H28NO6S2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
PubChem CID59422446
Molecular FormulaC18H28NO6S2+
Molecular Weight418.56 g/mol
Exact Mass418.14
IUPAC Name4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2ccccc2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C18H27NO6S2/c1-15-18(2,11-5-7-13-26(20,21)22)16-9-3-4-10-17(16)19(15)12-6-8-14-27(23,24)25/h3-4,9-10H,5-8,11-14H2,1-2H3,(H-,20,21,22,23,24,25)/p+1
InChIKeyQBAAOANUCKZHHZ-UHFFFAOYSA-O
XLogP2.79
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.79
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-(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
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
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-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid (CID 59422446) is 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid is CC1=[N+](CCCCS(=O)(=O)O)c2ccccc2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is QBAAOANUCKZHHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO6S2/c1-15-18(2,11-5-7-13-26(20,21)22)16-9-3-4-10-17(16)19(15)12-6-8-14-27(23,24)25/h3-4,9-10H,5-8,11-14H2,1-2H3,(H-,20,21,22,23,24,25)/p+1.
What are the key properties of 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 418.56 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59422446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).