(2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid

C130H150ClF4N7O23S5+2 — CID 157369141

About (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid (PubChem CID 157369141) has the molecular formula C130H150ClF4N7O23S5+2 and a molecular weight of 2450.44 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid
• PubChem CID: 157369141
• Molecular Formula: C130H150ClF4N7O23S5+2
• Molecular Weight: 2450.44 g/mol
• Exact Mass: 2447.90
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)NCCCC(=O)c4c(F)c(F)c(OCC(=O)[C@H](CCCCNC(=O)CCCCCC5/C(=C\C=C\C=C\C=C\C6=[N+](CCCCS(=O)(=O)O)c7ccc8ccccc8c7C6(C)C)C(C)(C)c6c5ccc5ccccc65)CC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)c(F)c4F)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21
• InChI: InChI=1S/C130H148ClF4N7O23S5/c1-127(2)103-84-95(139(72-36-78-167(152,153)154)73-37-79-168(155,156)157)61-67-105(103)140(76-38-80-169(158,159)160)112(127)68-59-91-46-34-47-92(120(91)131)60-69-113-130(7,8)119-99-64-62-96(170(161,162)163)82-93(99)58-66-107(119)142(113)74-31-15-24-55-115(147)137-71-35-52-108(143)116-121(132)123(134)125(124(135)122(116)133)164-86-110(145)94(83-109(144)104(81-87-39-16-12-17-40-87)138-126(148)165-85-88-41-18-13-19-42-88)45-29-30-70-136-114(146)54-23-14-20-50-100-101-63-56-89-43-25-27-48-97(89)117(101)128(3,4)102(100)51-21-10-9-11-22-53-111-129(5,6)118-98-49-28-26-44-90(98)57-65-106(118)141(111)75-32-33-77-166(149,150)151/h9-13,16-19,21-22,25-28,39-44,48-49,51,53,56-69,82,84,94,100,104H,14-15,20,23-24,29-38,45-47,50,52,54-55,70-81,83,85-86H2,1-8H3,(H6-2,136,137,138,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+2/b11-9+,21-10+,53-22+,102-51+/t94-,100?,104+/m1/s1
• InChIKey: MZZKLKQPXXWUHE-IBLAZGIFSA-P
• XLogP: 24.86
• TPSA: 441.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 60
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2450.44
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid (CID 157369141) is (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)NCCCC(=O)c4c(F)c(F)c(OCC(=O)[C@H](CCCCNC(=O)CCCCCC5/C(=C\C=C\C=C\C=C\C6=[N+](CCCCS(=O)(=O)O)c7ccc8ccccc8c7C6(C)C)C(C)(C)c6c5ccc5ccccc65)CC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)c(F)c4F)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

The InChIKey is MZZKLKQPXXWUHE-IBLAZGIFSA-P. The full InChI is InChI=1S/C130H148ClF4N7O23S5/c1-127(2)103-84-95(139(72-36-78-167(152,153)154)73-37-79-168(155,156)157)61-67-105(103)140(76-38-80-169(158,159)160)112(127)68-59-91-46-34-47-92(120(91)131)60-69-113-130(7,8)119-99-64-62-96(170(161,162)163)82-93(99)58-66-107(119)142(113)74-31-15-24-55-115(147)137-71-35-52-108(143)116-121(132)123(134)125(124(135)122(116)133)164-86-110(145)94(83-109(144)104(81-87-39-16-12-17-40-87)138-126(148)165-85-88-41-18-13-19-42-88)45-29-30-70-136-114(146)54-23-14-20-50-100-101-63-56-89-43-25-27-48-97(89)117(101)128(3,4)102(100)51-21-10-9-11-22-53-111-129(5,6)118-98-49-28-26-44-90(98)57-65-106(118)141(111)75-32-33-77-166(149,150)151/h9-13,16-19,21-22,25-28,39-44,48-49,51,53,56-69,82,84,94,100,104H,14-15,20,23-24,29-38,45-47,50,52,54-55,70-81,83,85-86H2,1-8H3,(H6-2,136,137,138,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+2/b11-9+,21-10+,53-22+,102-51+/t94-,100?,104+/m1/s1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid has a molecular weight of 2450.44 g/mol, XLogP of 24.86, 60 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3-[6-[[4-[4-[(3R,6S)-3-[4-[6-[(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-dimethyl-3H-cyclopenta[a]naphthalen-3-yl]hexanoylamino]butyl]-2,5-dioxo-7-phenyl-6-(phenylmethoxycarbonylamino)heptoxy]-2,3,5,6-tetrafluorophenyl]-4-oxobutyl]amino]-6-oxohexyl]-1,1-dimethylbenzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 157369141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).