6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid

C21H27NO8S2 — CID 89407099

IUPAC6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)C
InChIInChI=1S/C21H27NO8S2/c1-13-21(2,3)20-16-11-14(31(25,26)27)12-18(32(28,29)30)15(16)8-9-17(20)22(13)10-6-4-5-7-19(23)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyYDNCZGKZWPKJSH-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.46
Rot. Bonds8

About 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid

6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid (PubChem CID 89407099) has the molecular formula C21H27NO8S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
PubChem CID89407099
Molecular FormulaC21H27NO8S2
Molecular Weight485.58 g/mol
Exact Mass485.12
IUPAC Name6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)C
InChIInChI=1S/C21H27NO8S2/c1-13-21(2,3)20-16-11-14(31(25,26)27)12-18(32(28,29)30)15(16)8-9-17(20)22(13)10-6-4-5-7-19(23)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyYDNCZGKZWPKJSH-UHFFFAOYSA-N
XLogP3.46
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
CID 154313819
6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
CID 141383564
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815
6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
CID 150114016
2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 172653099
6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 171765040
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
CID 144708930
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
CID 123920163
6-[2-[(1E,3E,5Z)-5-[3-ethyl-1,1-dimethyl-6-sulfo-8-(trihydroxy-λ4-sulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 155023836
6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
CID 123534424

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid?
The IUPAC name of 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid (CID 89407099) is 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid.
What is the SMILES notation for 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid?
The canonical SMILES for 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid is CC1N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)C.
What is the InChIKey of 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid?
The InChIKey is YDNCZGKZWPKJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO8S2/c1-13-21(2,3)20-16-11-14(31(25,26)27)12-18(32(28,29)30)15(16)8-9-17(20)22(13)10-6-4-5-7-19(23)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid?
6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid has a molecular weight of 485.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid is sourced from PubChem (CID 89407099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).