(2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole

C44H54N2O3S — CID 58800173

IUPAC(2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole
SMILESCCN1/C(=C/C=C/C2=[N+](CCCCCCC(C)(C)C)c3ccc4cc(SOO[O-])ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(C)ccc21
InChIInChI=1S/C44H54N2O3S/c1-10-45-36-24-19-31-28-30(2)18-22-34(31)40(36)43(6,7)38(45)16-15-17-39-44(8,9)41-35-23-21-33(50-49-48-47)29-32(35)20-25-37(41)46(39)27-14-12-11-13-26-42(3,4)5/h15-25,28-29H,10-14,26-27H2,1-9H3
InChIKeyHCHBGOLEVGWQDS-UHFFFAOYSA-N
MW690.99 g/mol
LogP11.16
Rot. Bonds12

About (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole

(2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole (PubChem CID 58800173) has the molecular formula C44H54N2O3S and a molecular weight of 690.99 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole
PubChem CID58800173
Molecular FormulaC44H54N2O3S
Molecular Weight690.99 g/mol
Exact Mass690.39
IUPAC Name(2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole
SMILESCCN1/C(=C/C=C/C2=[N+](CCCCCCC(C)(C)C)c3ccc4cc(SOO[O-])ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(C)ccc21
InChIInChI=1S/C44H54N2O3S/c1-10-45-36-24-19-31-28-30(2)18-22-34(31)40(36)43(6,7)38(45)16-15-17-39-44(8,9)41-35-23-21-33(50-49-48-47)29-32(35)20-25-37(41)46(39)27-14-12-11-13-26-42(3,4)5/h15-25,28-29H,10-14,26-27H2,1-9H3
InChIKeyHCHBGOLEVGWQDS-UHFFFAOYSA-N
XLogP11.16
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.99
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole with MolForge

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Related Compounds

6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate
CID 59086682
(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
CID 162026399
(2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 23550951
dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate
CID 59060437
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide
CID 157113694
3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 59898916
3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 123680519
6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
CID 165429183

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole?
The IUPAC name of (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole (CID 58800173) is (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole.
What is the SMILES notation for (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole?
The canonical SMILES for (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole is CCN1/C(=C/C=C/C2=[N+](CCCCCCC(C)(C)C)c3ccc4cc(SOO[O-])ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(C)ccc21.
What is the InChIKey of (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole?
The InChIKey is HCHBGOLEVGWQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O3S/c1-10-45-36-24-19-31-28-30(2)18-22-34(31)40(36)43(6,7)38(45)16-15-17-39-44(8,9)41-35-23-21-33(50-49-48-47)29-32(35)20-25-37(41)46(39)27-14-12-11-13-26-42(3,4)5/h15-25,28-29H,10-14,26-27H2,1-9H3.
What are the key properties of (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole?
(2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole has a molecular weight of 690.99 g/mol, XLogP of 11.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole is sourced from PubChem (CID 58800173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).