(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C130H159FN10O22S5+2 — CID 89409670

About (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 89409670) has the molecular formula C130H159FN10O22S5+2 and a molecular weight of 2393.08 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 89409670
• Molecular Formula: C130H159FN10O22S5+2
• Molecular Weight: 2393.08 g/mol
• Exact Mass: 2391.02
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCOCCOCCOCCN4C=NC5c6ccccc6CN(C(=O)CCNC(=O)CCCCC[N+]6=C(/C=C/C7=C(Oc8ccc(S(=O)(=O)O)cc8)/C(=C/C=C8/N(CCCCS(=O)(=O)O)c9ccc(S(=O)(=O)O)cc9C8(C)C)CCC7)C(C)(C)c7cc(C)ccc76)c6ccccc6C54)c4ccc5cc(C)ccc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21
• InChI: InChI=1S/C130H157FN10O22S5/c1-12-68-137-112-59-50-98(135(69-29-82-165(148,149)150)70-30-83-166(151,152)153)86-107(112)128(6,7)115(137)61-46-92-32-27-33-93(122(92)104-37-19-21-39-109(104)131)47-62-118-130(10,11)123-102-56-43-90(2)84-96(102)45-58-114(123)140(118)72-24-14-16-42-120(143)133-67-75-160-77-79-162-80-78-161-76-74-136-89-134-124-103-36-18-17-31-97(103)88-141(110-40-22-20-38-105(110)125(124)136)121(144)65-66-132-119(142)41-15-13-23-71-138-111-57-44-91(3)85-106(111)127(4,5)116(138)63-48-94-34-28-35-95(126(94)163-99-51-53-100(54-52-99)167(154,155)156)49-64-117-129(8,9)108-87-101(168(157,158)159)55-60-113(108)139(117)73-25-26-81-164(145,146)147/h17-22,31,36-40,43-64,84-87,89,124-125H,12-16,23-30,32-35,41-42,65-83,88H2,1-11H3,(H5-2,132,133,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+2
• InChIKey: FTOJADORTVEJLX-UHFFFAOYSA-P
• XLogP: 22.93
• TPSA: 418.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2393.08
LogP ≤ 5	22.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 89409670) is (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCOCCOCCOCCN4C=NC5c6ccccc6CN(C(=O)CCNC(=O)CCCCC[N+]6=C(/C=C/C7=C(Oc8ccc(S(=O)(=O)O)cc8)/C(=C/C=C8/N(CCCCS(=O)(=O)O)c9ccc(S(=O)(=O)O)cc9C8(C)C)CCC7)C(C)(C)c7cc(C)ccc76)c6ccccc6C54)c4ccc5cc(C)ccc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is FTOJADORTVEJLX-UHFFFAOYSA-P. The full InChI is InChI=1S/C130H157FN10O22S5/c1-12-68-137-112-59-50-98(135(69-29-82-165(148,149)150)70-30-83-166(151,152)153)86-107(112)128(6,7)115(137)61-46-92-32-27-33-93(122(92)104-37-19-21-39-109(104)131)47-62-118-130(10,11)123-102-56-43-90(2)84-96(102)45-58-114(123)140(118)72-24-14-16-42-120(143)133-67-75-160-77-79-162-80-78-161-76-74-136-89-134-124-103-36-18-17-31-97(103)88-141(110-40-22-20-38-105(110)125(124)136)121(144)65-66-132-119(142)41-15-13-23-71-138-111-57-44-91(3)85-106(111)127(4,5)116(138)63-48-94-34-28-35-95(126(94)163-99-51-53-100(54-52-99)167(154,155)156)49-64-117-129(8,9)108-87-101(168(157,158)159)55-60-113(108)139(117)73-25-26-81-164(145,146)147/h17-22,31,36-40,43-64,84-87,89,124-125H,12-16,23-30,32-35,41-42,65-83,88H2,1-11H3,(H5-2,132,133,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+2.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 2393.08 g/mol, XLogP of 22.93, 54 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[3-[5-[2-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1,7-trimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]amino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 89409670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).