(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid

C43H49N2O18S6+ — CID 10170815

IUPAC(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c21
InChIInChI=1S/C43H48N2O18S6/c1-42(2)36(44(20-10-12-22-64(46,47)48)32-18-16-28-24-30(66(52,53)54)26-34(68(58,59)60)38(28)40(32)42)14-8-6-5-7-9-15-37-43(3,4)41-33(45(37)21-11-13-23-65(49,50)51)19-17-29-25-31(67(55,56)57)27-35(39(29)41)69(61,62)63/h5-9,14-19,24-27H,10-13,20-23H2,1-4H3,(H5-,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
InChIKeyJQRCXHMERACEGZ-UHFFFAOYSA-O
MW1074.26 g/mol
LogP6.04
Rot. Bonds18

About (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid

(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid (PubChem CID 10170815) has the molecular formula C43H49N2O18S6+ and a molecular weight of 1074.26 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
PubChem CID10170815
Molecular FormulaC43H49N2O18S6+
Molecular Weight1074.26 g/mol
Exact Mass1073.13
IUPAC Name(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c21
InChIInChI=1S/C43H48N2O18S6/c1-42(2)36(44(20-10-12-22-64(46,47)48)32-18-16-28-24-30(66(52,53)54)26-34(68(58,59)60)38(28)40(32)42)14-8-6-5-7-9-15-37-43(3,4)41-33(45(37)21-11-13-23-65(49,50)51)19-17-29-25-31(67(55,56)57)27-35(39(29)41)69(61,62)63/h5-9,14-19,24-27H,10-13,20-23H2,1-4H3,(H5-,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
InChIKeyJQRCXHMERACEGZ-UHFFFAOYSA-O
XLogP6.04
TPSA332.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001074.26
LogP ≤ 56.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid with MolForge

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Related Compounds

4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
(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
CID 166600377
CID 166600377
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 169494090
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
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
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313966
(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
CID 176555540
4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 59086639

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid?
The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid (CID 10170815) is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid.
What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid?
The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c21.
What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid?
The InChIKey is JQRCXHMERACEGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N2O18S6/c1-42(2)36(44(20-10-12-22-64(46,47)48)32-18-16-28-24-30(66(52,53)54)26-34(68(58,59)60)38(28)40(32)42)14-8-6-5-7-9-15-37-43(3,4)41-33(45(37)21-11-13-23-65(49,50)51)19-17-29-25-31(67(55,56)57)27-35(39(29)41)69(61,62)63/h5-9,14-19,24-27H,10-13,20-23H2,1-4H3,(H5-,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.
What are the key properties of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid?
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid has a molecular weight of 1074.26 g/mol, XLogP of 6.04, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid is sourced from PubChem (CID 10170815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).