1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid

C21H25NO8S2 — CID 89441828

IUPAC1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid
SMILESCOC(=O)CCCCCC1(C)C(C)=Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C21H25NO8S2/c1-13-21(2,10-6-4-5-7-19(23)30-3)20-16-11-14(31(24,25)26)12-18(32(27,28)29)15(16)8-9-17(20)22-13/h8-9,11-12H,4-7,10H2,1-3H3,(H,24,25,26)(H,27,28,29)
InChIKeyKSBMGRRLQJVVSP-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.82
Rot. Bonds8

About 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid

1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 89441828) has the molecular formula C21H25NO8S2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid
PubChem CID89441828
Molecular FormulaC21H25NO8S2
Molecular Weight483.56 g/mol
Exact Mass483.10
IUPAC Name1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid
SMILESCOC(=O)CCCCCC1(C)C(C)=Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C21H25NO8S2/c1-13-21(2,10-6-4-5-7-19(23)30-3)20-16-11-14(31(24,25)26)12-18(32(27,28)29)15(16)8-9-17(20)22-13/h8-9,11-12H,4-7,10H2,1-3H3,(H,24,25,26)(H,27,28,29)
InChIKeyKSBMGRRLQJVVSP-UHFFFAOYSA-N
XLogP3.82
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid with MolForge

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Related Compounds

1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
CID 89407099
disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid
CID 173038656
1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
CID 144708930
1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
6-(1,3,3-trimethyl-6,8-disulfobenzo[g]indol-1-ium-2-yl)hexanoic acid
CID 150114016
3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 123851128
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid
CID 123889833
3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid;3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
CID 160815584
3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid
CID 123259653
(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid
CID 89412636

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid?
The IUPAC name of 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 89441828) is 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid is COC(=O)CCCCCC1(C)C(C)=Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid?
The InChIKey is KSBMGRRLQJVVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8S2/c1-13-21(2,10-6-4-5-7-19(23)30-3)20-16-11-14(31(24,25)26)12-18(32(27,28)29)15(16)8-9-17(20)22-13/h8-9,11-12H,4-7,10H2,1-3H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid?
1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 483.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 89441828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).