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

C21H26NO8S2+ — CID 150114016

IUPAC6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
SMILESC[N+]1=C(CCCCCC(=O)O)C(C)(C)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C21H25NO8S2/c1-21(2)16-10-9-14-15(11-13(31(25,26)27)12-17(14)32(28,29)30)20(16)22(3)18(21)7-5-4-6-8-19(23)24/h9-12H,4-8H2,1-3H3,(H2-,23,24,25,26,27,28,29,30)/p+1
InChIKeyDXVYAYFTGURXHX-UHFFFAOYSA-O
MW484.57 g/mol
LogP3.37
Rot. Bonds8

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

6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid (PubChem CID 150114016) has the molecular formula C21H26NO8S2+ and a molecular weight of 484.57 g/mol. Its IUPAC name is 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
PubChem CID150114016
Molecular FormulaC21H26NO8S2+
Molecular Weight484.57 g/mol
Exact Mass484.11
IUPAC Name6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
SMILESC[N+]1=C(CCCCCC(=O)O)C(C)(C)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C21H25NO8S2/c1-21(2)16-10-9-14-15(11-13(31(25,26)27)12-17(14)32(28,29)30)20(16)22(3)18(21)7-5-4-6-8-19(23)24/h9-12H,4-8H2,1-3H3,(H2-,23,24,25,26,27,28,29,30)/p+1
InChIKeyDXVYAYFTGURXHX-UHFFFAOYSA-O
XLogP3.37
TPSA149.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
CID 89407099
6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
CID 154313819
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-(1,1,2-trimethyl-7-sulfoindolizin-4-ium-3-yl)hexanoic acid
CID 42609671
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
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
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
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
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 89441828

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid?
The IUPAC name of 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid (CID 150114016) is 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid is C[N+]1=C(CCCCCC(=O)O)C(C)(C)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid?
The InChIKey is DXVYAYFTGURXHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO8S2/c1-21(2)16-10-9-14-15(11-13(31(25,26)27)12-17(14)32(28,29)30)20(16)22(3)18(21)7-5-4-6-8-19(23)24/h9-12H,4-8H2,1-3H3,(H2-,23,24,25,26,27,28,29,30)/p+1.
What are the key properties of 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid?
6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid has a molecular weight of 484.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid is sourced from PubChem (CID 150114016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).