1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid

C19H22NO5S+ — CID 171764971

IUPAC1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc3ccc(C(=O)O)cc3c2C1(C)C
InChIInChI=1S/C19H21NO5S/c1-12-19(2,3)17-15-11-14(18(21)22)6-5-13(15)7-8-16(17)20(12)9-4-10-26(23,24)25/h5-8,11H,4,9-10H2,1-3H3,(H-,21,22,23,24,25)/p+1
InChIKeyUFVLVGSWUSKJTH-UHFFFAOYSA-O
MW376.45 g/mol
LogP3.21
Rot. Bonds5

About 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid

1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid (PubChem CID 171764971) has the molecular formula C19H22NO5S+ and a molecular weight of 376.45 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid.

Molecular Properties

Compound Name1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
PubChem CID171764971
Molecular FormulaC19H22NO5S+
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Name1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc3ccc(C(=O)O)cc3c2C1(C)C
InChIInChI=1S/C19H21NO5S/c1-12-19(2,3)17-15-11-14(18(21)22)6-5-13(15)7-8-16(17)20(12)9-4-10-26(23,24)25/h5-8,11H,4,9-10H2,1-3H3,(H-,21,22,23,24,25)/p+1
InChIKeyUFVLVGSWUSKJTH-UHFFFAOYSA-O
XLogP3.21
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid
CID 123566048
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 140576373
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid?
The IUPAC name of 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid (CID 171764971) is 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid.
What is the SMILES notation for 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid?
The canonical SMILES for 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid is CC1=[N+](CCCS(=O)(=O)O)c2ccc3ccc(C(=O)O)cc3c2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid?
The InChIKey is UFVLVGSWUSKJTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21NO5S/c1-12-19(2,3)17-15-11-14(18(21)22)6-5-13(15)7-8-16(17)20(12)9-4-10-26(23,24)25/h5-8,11H,4,9-10H2,1-3H3,(H-,21,22,23,24,25)/p+1.
What are the key properties of 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid?
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid is sourced from PubChem (CID 171764971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).