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

C34H40N2O12S4+2 — CID 160815584

IUPAC3-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
SMILESCC[N+]1=C(C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(S(=O)(=O)O)ccc21.CC[N+]1=C(C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/2C17H19NO6S2/c1-5-18-10(2)17(3,4)16-13-8-11(25(19,20)21)9-15(26(22,23)24)12(13)6-7-14(16)18;1-5-18-10(2)17(3,4)16-12-7-6-11(25(19,20)21)8-13(12)15(9-14(16)18)26(22,23)24/h2*6-9H,5H2,1-4H3,(H-,19,20,21,22,23,24)/p+2
InChIKeySEVYQJCWXUKVMD-UHFFFAOYSA-P
MW796.96 g/mol
LogP5.50
Rot. Bonds6

About 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

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 (PubChem CID 160815584) has the molecular formula C34H40N2O12S4+2 and a molecular weight of 796.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160815584
Molecular FormulaC34H40N2O12S4+2
Molecular Weight796.96 g/mol
Exact Mass796.15
IUPAC Name3-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
SMILESCC[N+]1=C(C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(S(=O)(=O)O)ccc21.CC[N+]1=C(C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/2C17H19NO6S2/c1-5-18-10(2)17(3,4)16-13-8-11(25(19,20)21)9-15(26(22,23)24)12(13)6-7-14(16)18;1-5-18-10(2)17(3,4)16-12-7-6-11(25(19,20)21)8-13(12)15(9-14(16)18)26(22,23)24/h2*6-9H,5H2,1-4H3,(H-,19,20,21,22,23,24)/p+2
InChIKeySEVYQJCWXUKVMD-UHFFFAOYSA-P
XLogP5.50
TPSA223.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.96
LogP ≤ 55.50
H-Bond Donors ≤ 54
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

1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid
CID 123136248
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260754
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260911
1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
CID 144708930
7,8,8-trimethyl-6-propylthieno[3,2-e]indol-6-ium-2,4-disulfonic acid
CID 90048987
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[N+]1=C(C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(S(=O)(=O)O)ccc21.CC[N+]1=C(C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is SEVYQJCWXUKVMD-UHFFFAOYSA-P. The full InChI is InChI=1S/2C17H19NO6S2/c1-5-18-10(2)17(3,4)16-13-8-11(25(19,20)21)9-15(26(22,23)24)12(13)6-7-14(16)18;1-5-18-10(2)17(3,4)16-12-7-6-11(25(19,20)21)8-13(12)15(9-14(16)18)26(22,23)24/h2*6-9H,5H2,1-4H3,(H-,19,20,21,22,23,24)/p+2.
What are the key properties of 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?
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 has a molecular weight of 796.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160815584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).