6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid

C21H26NO5S+ — CID 123963457

IUPAC6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc3ccc(S(=O)(=O)O)cc3c2C1(C)C
InChIInChI=1S/C21H25NO5S/c1-14-21(2,3)20-17-13-16(28(25,26)27)10-8-15(17)9-11-18(20)22(14)12-6-4-5-7-19(23)24/h8-11,13H,4-7,12H2,1-3H3,(H-,23,24,25,26,27)/p+1
InChIKeyJPZDJMULKXWMHT-UHFFFAOYSA-O
MW404.51 g/mol
LogP4.13
Rot. Bonds7

About 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid

6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid (PubChem CID 123963457) has the molecular formula C21H26NO5S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
PubChem CID123963457
Molecular FormulaC21H26NO5S+
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Name6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc3ccc(S(=O)(=O)O)cc3c2C1(C)C
InChIInChI=1S/C21H25NO5S/c1-14-21(2,3)20-17-13-16(28(25,26)27)10-8-15(17)9-11-18(20)22(14)12-6-4-5-7-19(23)24/h8-11,13H,4-7,12H2,1-3H3,(H-,23,24,25,26,27)/p+1
InChIKeyJPZDJMULKXWMHT-UHFFFAOYSA-O
XLogP4.13
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
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
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid?
The IUPAC name of 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid (CID 123963457) is 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid.
What is the SMILES notation for 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid?
The canonical SMILES for 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2ccc3ccc(S(=O)(=O)O)cc3c2C1(C)C.
What is the InChIKey of 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid?
The InChIKey is JPZDJMULKXWMHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO5S/c1-14-21(2,3)20-17-13-16(28(25,26)27)10-8-15(17)9-11-18(20)22(14)12-6-4-5-7-19(23)24/h8-11,13H,4-7,12H2,1-3H3,(H-,23,24,25,26,27)/p+1.
What are the key properties of 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid?
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid is sourced from PubChem (CID 123963457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).