(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane

C47H59N2O7S2- — CID 66523815

IUPAC(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane
SMILESCCC(CC)CC.CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)CCCO)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C40H44N2O7S2.C7H16/c1-7-41-33-19-13-27-24-29(50(44,45)46)15-17-31(27)37(33)39(3,4)35(41)21-11-26(10-9-23-43)12-22-36-40(5,6)38-32-18-16-30(51(47,48)49)25-28(32)14-20-34(38)42(36)8-2;1-4-7(5-2)6-3/h11-22,24-25,43H,7-10,23H2,1-6H3,(H-,44,45,46,47,48,49);7H,4-6H2,1-3H3/p-1
InChIKeyPSIGCINXYMJICW-UHFFFAOYSA-M
MW828.13 g/mol
LogP9.99
Rot. Bonds13

About (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane

(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane (PubChem CID 66523815) has the molecular formula C47H59N2O7S2- and a molecular weight of 828.13 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane
PubChem CID66523815
Molecular FormulaC47H59N2O7S2-
Molecular Weight828.13 g/mol
Exact Mass827.38
IUPAC Name(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane
SMILESCCC(CC)CC.CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)CCCO)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C40H44N2O7S2.C7H16/c1-7-41-33-19-13-27-24-29(50(44,45)46)15-17-31(27)37(33)39(3,4)35(41)21-11-26(10-9-23-43)12-22-36-40(5,6)38-32-18-16-30(51(47,48)49)25-28(32)14-20-34(38)42(36)8-2;1-4-7(5-2)6-3/h11-22,24-25,43H,7-10,23H2,1-6H3,(H-,44,45,46,47,48,49);7H,4-6H2,1-3H3/p-1
InChIKeyPSIGCINXYMJICW-UHFFFAOYSA-M
XLogP9.99
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.13
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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

4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate
CID 171129631
tetrasodium;4-[[(E,6E)-4-[(E)-2-(3-ethyl-1,1-dimethyl-7,9-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-(3-ethyl-1,1-dimethyl-7,9-disulfonatobenzo[e]indol-2-ylidene)hex-4-enoyl]amino]benzoate
CID 46198490
(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium
CID 161097786
(E,6E)-4-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-1-ol tetrafluoroborate
CID 66523814
(2E)-2-[(2Z,4E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 10212575
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 170900512
4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59086716
4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
CID 76810355
(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
CID 58480937
6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
CID 118585626
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
trisodium;(2Z)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfonato-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylsulfonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfonatobutyl)benzo[e]indole-7-sulfonate
CID 159659275

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane?
The IUPAC name of (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane (CID 66523815) is (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane.
What is the SMILES notation for (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane?
The canonical SMILES for (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane is CCC(CC)CC.CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)CCCO)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane?
The InChIKey is PSIGCINXYMJICW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H44N2O7S2.C7H16/c1-7-41-33-19-13-27-24-29(50(44,45)46)15-17-31(27)37(33)39(3,4)35(41)21-11-26(10-9-23-43)12-22-36-40(5,6)38-32-18-16-30(51(47,48)49)25-28(32)14-20-34(38)42(36)8-2;1-4-7(5-2)6-3/h11-22,24-25,43H,7-10,23H2,1-6H3,(H-,44,45,46,47,48,49);7H,4-6H2,1-3H3/p-1.
What are the key properties of (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane?
(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane has a molecular weight of 828.13 g/mol, XLogP of 9.99, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane is sourced from PubChem (CID 66523815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).