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

C47H43N3Na4O15S4 — CID 46198490

IUPACtetrasodium;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
SMILESCCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3C2(C)C)CCC(=O)Nc2ccc(C(=O)[O-])cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H47N3O15S4.4Na/c1-7-49-34-18-14-29-23-32(66(54,55)56)25-36(68(60,61)62)41(29)43(34)46(3,4)38(49)20-9-27(11-22-40(51)48-31-16-12-28(13-17-31)45(52)53)10-21-39-47(5,6)44-35(50(39)8-2)19-15-30-24-33(67(57,58)59)26-37(42(30)44)69(63,64)65;;;;/h9-10,12-21,23-26H,7-8,11,22H2,1-6H3,(H5-,48,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);;;;/q;4*+1/p-4
InChIKeyUTHAMFAEUDLNBT-UHFFFAOYSA-J
MW1110.09 g/mol
LogP-7.01
Rot. Bonds14

About 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

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 (PubChem CID 46198490) has the molecular formula C47H43N3Na4O15S4 and a molecular weight of 1110.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID46198490
Molecular FormulaC47H43N3Na4O15S4
Molecular Weight1110.09 g/mol
Exact Mass1109.12
IUPAC Nametetrasodium;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
SMILESCCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3C2(C)C)CCC(=O)Nc2ccc(C(=O)[O-])cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H47N3O15S4.4Na/c1-7-49-34-18-14-29-23-32(66(54,55)56)25-36(68(60,61)62)41(29)43(34)46(3,4)38(49)20-9-27(11-22-40(51)48-31-16-12-28(13-17-31)45(52)53)10-21-39-47(5,6)44-35(50(39)8-2)19-15-30-24-33(67(57,58)59)26-37(42(30)44)69(63,64)65;;;;/h9-10,12-21,23-26H,7-8,11,22H2,1-6H3,(H5-,48,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);;;;/q;4*+1/p-4
InChIKeyUTHAMFAEUDLNBT-UHFFFAOYSA-J
XLogP-7.01
TPSA304.28 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.09
LogP ≤ 5-7.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate
CID 59063311
(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-[(6E)-2-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexen-1-yl]sulfanylbenzoate
CID 135376401
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 25120199
(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
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
CID 161367916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3C2(C)C)CCC(=O)Nc2ccc(C(=O)[O-])cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c21.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is UTHAMFAEUDLNBT-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H47N3O15S4.4Na/c1-7-49-34-18-14-29-23-32(66(54,55)56)25-36(68(60,61)62)41(29)43(34)46(3,4)38(49)20-9-27(11-22-40(51)48-31-16-12-28(13-17-31)45(52)53)10-21-39-47(5,6)44-35(50(39)8-2)19-15-30-24-33(67(57,58)59)26-37(42(30)44)69(63,64)65;;;;/h9-10,12-21,23-26H,7-8,11,22H2,1-6H3,(H5-,48,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);;;;/q;4*+1/p-4.
What are the key properties of 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?
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 has a molecular weight of 1110.09 g/mol, XLogP of -7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46198490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).