(2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

C123H151ClN9O33PS7+2 — CID 130391927

About (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 130391927) has the molecular formula C123H151ClN9O33PS7+2 and a molecular weight of 2574.49 g/mol. Its IUPAC name is (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 130391927
• Molecular Formula: C123H151ClN9O33PS7+2
• Molecular Weight: 2574.49 g/mol
• Exact Mass: 2571.79
• IUPAC Name: (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCCC(=O)NCCOCCOCCOCCNC(=O)c4ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCc5cccc(C(=C\C=C6/N(CCCS(=O)(=O)O)c7ccc(S(=O)(=O)O)cc7C6(C)C)/C=C/C6=Nc7c(cc(Cl)c[n+]7CCCS(=O)(=O)O)C6(C)C)c5)cc4P(=O)(c4ccccc4)c4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C123H149ClN9O33PS7/c1-120(2)105-82-93(124)86-130(61-24-78-169(142,143)144)117(105)129-110(120)52-37-88(38-53-111-121(3,4)104-85-100(174(157,158)159)47-51-108(104)133(111)64-25-79-170(145,146)147)91-29-20-26-87(80-91)35-56-115(135)125-57-22-65-160-69-73-164-74-70-161-66-23-58-127-118(136)92-36-48-101(109(81-92)167(138,95-30-12-9-13-31-95)96-32-14-10-15-33-96)119(137)128-60-68-163-72-76-165-75-71-162-67-59-126-114(134)34-16-11-17-62-131-106-49-45-98(172(151,152)153)83-102(106)122(5,6)112(131)54-39-89-27-21-28-90(116(89)166-94-41-43-97(44-42-94)171(148,149)150)40-55-113-123(7,8)103-84-99(173(154,155)156)46-50-107(103)132(113)63-18-19-77-168(139,140)141/h9-10,12-15,20,26,29-33,36-55,80-86H,11,16-19,21-25,27-28,34-35,56-79H2,1-8H3,(H9-2,125,126,127,128,134,135,136,137,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+2
• InChIKey: KVBOHKCOCWZGCK-UHFFFAOYSA-P
• XLogP: 15.69
• TPSA: 604.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2574.49
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (CID 130391927) is (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCCC(=O)NCCOCCOCCOCCNC(=O)c4ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCc5cccc(C(=C\C=C6/N(CCCS(=O)(=O)O)c7ccc(S(=O)(=O)O)cc7C6(C)C)/C=C/C6=Nc7c(cc(Cl)c[n+]7CCCS(=O)(=O)O)C6(C)C)c5)cc4P(=O)(c4ccccc4)c4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is KVBOHKCOCWZGCK-UHFFFAOYSA-P. The full InChI is InChI=1S/C123H149ClN9O33PS7/c1-120(2)105-82-93(124)86-130(61-24-78-169(142,143)144)117(105)129-110(120)52-37-88(38-53-111-121(3,4)104-85-100(174(157,158)159)47-51-108(104)133(111)64-25-79-170(145,146)147)91-29-20-26-87(80-91)35-56-115(135)125-57-22-65-160-69-73-164-74-70-161-66-23-58-127-118(136)92-36-48-101(109(81-92)167(138,95-30-12-9-13-31-95)96-32-14-10-15-33-96)119(137)128-60-68-163-72-76-165-75-71-162-67-59-126-114(134)34-16-11-17-62-131-106-49-45-98(172(151,152)153)83-102(106)122(5,6)112(131)54-39-89-27-21-28-90(116(89)166-94-41-43-97(44-42-94)171(148,149)150)40-55-113-123(7,8)103-84-99(173(154,155)156)46-50-107(103)132(113)63-18-19-77-168(139,140)141/h9-10,12-15,20,26,29-33,36-55,80-86H,11,16-19,21-25,27-28,34-35,56-79H2,1-8H3,(H9-2,125,126,127,128,134,135,136,137,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+2.

What are the key properties of (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 2574.49 g/mol, XLogP of 15.69, 66 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[2-[2-[2-[2-[[4-[3-[2-[2-[3-[3-[3-[(1E,3Z,5Z)-1-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-diphenylphosphorylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 130391927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).