2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C54H60N5O21S6+ — CID 72560536

IUPAC2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
SMILESCC1(C)C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C2=[N+]2CCN(C(=O)CCN3C(=O)C=CC3=O)CC2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C54H59N5O21S6/c1-53(2)45(57(20-5-27-81(63,64)65)41-13-11-37-39(50(41)53)29-35(83(69,70)71)31-43(37)85(75,76)77)15-9-33-7-8-34(52(33)56-25-23-55(24-26-56)47(60)19-22-59-48(61)17-18-49(59)62)10-16-46-54(3,4)51-40-30-36(84(72,73)74)32-44(86(78,79)80)38(40)12-14-42(51)58(46)21-6-28-82(66,67)68/h9-18,29-32H,5-8,19-28H2,1-4H3,(H5-,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1
InChIKeyRFDAFPUYDCITJX-UHFFFAOYSA-O
MW1307.49 g/mol
LogP4.46
Rot. Bonds17

About 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 72560536) has the molecular formula C54H60N5O21S6+ and a molecular weight of 1307.49 g/mol. Its IUPAC name is 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
PubChem CID72560536
Molecular FormulaC54H60N5O21S6+
Molecular Weight1307.49 g/mol
Exact Mass1306.21
IUPAC Name2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
SMILESCC1(C)C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C2=[N+]2CCN(C(=O)CCN3C(=O)C=CC3=O)CC2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C54H59N5O21S6/c1-53(2)45(57(20-5-27-81(63,64)65)41-13-11-37-39(50(41)53)29-35(83(69,70)71)31-43(37)85(75,76)77)15-9-33-7-8-34(52(33)56-25-23-55(24-26-56)47(60)19-22-59-48(61)17-18-49(59)62)10-16-46-54(3,4)51-40-30-36(84(72,73)74)32-44(86(78,79)80)38(40)12-14-42(51)58(46)21-6-28-82(66,67)68/h9-18,29-32H,5-8,19-28H2,1-4H3,(H5-,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1
InChIKeyRFDAFPUYDCITJX-UHFFFAOYSA-O
XLogP4.46
TPSA393.40 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.49
LogP ≤ 54.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid with MolForge

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Related Compounds

(2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 123319196
(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91189337
(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
(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-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 131954313
(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-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 171705479
(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid
CID 165412868
4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58151701
2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 59098562
(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 137305867
3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 58649431
(2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 91278512
3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 153489398

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The IUPAC name of 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 72560536) is 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CC1(C)C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C2=[N+]2CCN(C(=O)CCN3C(=O)C=CC3=O)CC2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The InChIKey is RFDAFPUYDCITJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H59N5O21S6/c1-53(2)45(57(20-5-27-81(63,64)65)41-13-11-37-39(50(41)53)29-35(83(69,70)71)31-43(37)85(75,76)77)15-9-33-7-8-34(52(33)56-25-23-55(24-26-56)47(60)19-22-59-48(61)17-18-49(59)62)10-16-46-54(3,4)51-40-30-36(84(72,73)74)32-44(86(78,79)80)38(40)12-14-42(51)58(46)21-6-28-82(66,67)68/h9-18,29-32H,5-8,19-28H2,1-4H3,(H5-,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1.
What are the key properties of 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1307.49 g/mol, XLogP of 4.46, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 72560536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).