2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid

C22H32NO13S3+ — CID 123566048

IUPAC2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2cc(C(CCS(=O)(=O)O)C(=O)O)cc(C(CCS(=O)(=O)O)C(=O)O)c2C1(C)C
InChIInChI=1S/C22H31NO13S3/c1-13-22(2,3)19-17(16(21(26)27)6-10-39(34,35)36)11-14(15(20(24)25)5-9-38(31,32)33)12-18(19)23(13)7-4-8-37(28,29)30/h11-12,15-16H,4-10H2,1-3H3,(H4-,24,25,26,27,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyUSGUQZDXRLQVAA-UHFFFAOYSA-O
MW614.69 g/mol
LogP1.25
Rot. Bonds14

About 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid

2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid (PubChem CID 123566048) has the molecular formula C22H32NO13S3+ and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid
PubChem CID123566048
Molecular FormulaC22H32NO13S3+
Molecular Weight614.69 g/mol
Exact Mass614.10
IUPAC Name2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2cc(C(CCS(=O)(=O)O)C(=O)O)cc(C(CCS(=O)(=O)O)C(=O)O)c2C1(C)C
InChIInChI=1S/C22H31NO13S3/c1-13-22(2,3)19-17(16(21(26)27)6-10-39(34,35)36)11-14(15(20(24)25)5-9-38(31,32)33)12-18(19)23(13)7-4-8-37(28,29)30/h11-12,15-16H,4-10H2,1-3H3,(H4-,24,25,26,27,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyUSGUQZDXRLQVAA-UHFFFAOYSA-O
XLogP1.25
TPSA240.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-7-sulfonate
CID 172998554
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
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
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 59866371
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 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid?
The IUPAC name of 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid (CID 123566048) is 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid.
What is the SMILES notation for 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid?
The canonical SMILES for 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid is CC1=[N+](CCCS(=O)(=O)O)c2cc(C(CCS(=O)(=O)O)C(=O)O)cc(C(CCS(=O)(=O)O)C(=O)O)c2C1(C)C.
What is the InChIKey of 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid?
The InChIKey is USGUQZDXRLQVAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31NO13S3/c1-13-22(2,3)19-17(16(21(26)27)6-10-39(34,35)36)11-14(15(20(24)25)5-9-38(31,32)33)12-18(19)23(13)7-4-8-37(28,29)30/h11-12,15-16H,4-10H2,1-3H3,(H4-,24,25,26,27,28,29,30,31,32,33,34,35,36)/p+1.
What are the key properties of 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid?
2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid has a molecular weight of 614.69 g/mol, XLogP of 1.25, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxy-3-sulfopropyl)-2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-6-yl]-4-sulfobutanoic acid is sourced from PubChem (CID 123566048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).