2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid

C127H147ClF4N10O23S5+2 — CID 172653143

About 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid

2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid (PubChem CID 172653143) has the molecular formula C127H147ClF4N10O23S5+2 and a molecular weight of 2453.40 g/mol. Its IUPAC name is 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
• PubChem CID: 172653143
• Molecular Formula: C127H147ClF4N10O23S5+2
• Molecular Weight: 2453.40 g/mol
• Exact Mass: 2450.89
• IUPAC Name: 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C\C=C\C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)COc2c(F)c(F)c(C(=O)NCCNC(=O)CCCCC[N+]3=C(/C=C/C4=C(Cl)/C(=C\C=C5/N(CCCS(=O)(=O)O)c6ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc6C5(C)C)CCC4)C(C)(C)c4c3ccc3cc(S(=O)(=O)O)ccc43)c(F)c2F)c2ccc3ccccc3c21
• InChI: InChI=1S/C127H145ClF4N10O23S5/c1-124(2)97-82-92(138(70-35-77-167(152,153)154)71-36-78-168(155,156)157)58-64-100(97)139(75-37-79-169(158,159)160)107(124)65-56-89-44-34-45-90(115(89)128)57-66-108-127(7,8)114-96-60-59-93(170(161,162)163)81-91(96)55-63-103(114)142(108)73-31-15-23-52-110(145)134-68-69-135-122(147)111-116(129)118(131)120(119(132)117(111)130)164-84-104(143)98(136-121(146)99(80-85-38-16-12-17-39-85)137-123(148)165-83-86-40-18-13-19-41-86)48-28-29-67-133-109(144)51-22-14-30-72-140-101-61-53-87-42-24-26-46-94(87)112(101)125(3,4)105(140)49-20-10-9-11-21-50-106-126(5,6)113-95-47-27-25-43-88(95)54-62-102(113)141(106)74-32-33-76-166(149,150)151/h9-13,16-21,24-27,38-43,46-47,49-50,53-66,81-82,98-99H,14-15,22-23,28-37,44-45,48,51-52,67-80,83-84H2,1-8H3,(H8-2,133,134,135,136,137,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+2/t98-,99-/m0/s1
• InChIKey: NSTNPRUQYXIYCN-WQLOVQMRSA-P
• XLogP: 21.83
• TPSA: 468.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 58
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.40
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The IUPAC name of 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid (CID 172653143) is 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid.

What is the SMILES notation for 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid is CC1(C)C(/C=C/C=C\C=C\C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)COc2c(F)c(F)c(C(=O)NCCNC(=O)CCCCC[N+]3=C(/C=C/C4=C(Cl)/C(=C\C=C5/N(CCCS(=O)(=O)O)c6ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc6C5(C)C)CCC4)C(C)(C)c4c3ccc3cc(S(=O)(=O)O)ccc43)c(F)c2F)c2ccc3ccccc3c21.

What is the InChIKey of 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

The InChIKey is NSTNPRUQYXIYCN-WQLOVQMRSA-P. The full InChI is InChI=1S/C127H145ClF4N10O23S5/c1-124(2)97-82-92(138(70-35-77-167(152,153)154)71-36-78-168(155,156)157)58-64-100(97)139(75-37-79-169(158,159)160)107(124)65-56-89-44-34-45-90(115(89)128)57-66-108-127(7,8)114-96-60-59-93(170(161,162)163)81-91(96)55-63-103(114)142(108)73-31-15-23-52-110(145)134-68-69-135-122(147)111-116(129)118(131)120(119(132)117(111)130)164-84-104(143)98(136-121(146)99(80-85-38-16-12-17-39-85)137-123(148)165-83-86-40-18-13-19-41-86)48-28-29-67-133-109(144)51-22-14-30-72-140-101-61-53-87-42-24-26-46-94(87)112(101)125(3,4)105(140)49-20-10-9-11-21-50-106-126(5,6)113-95-47-27-25-43-88(95)54-62-102(113)141(106)74-32-33-76-166(149,150)151/h9-13,16-21,24-27,38-43,46-47,49-50,53-66,81-82,98-99H,14-15,22-23,28-37,44-45,48,51-52,67-80,83-84H2,1-8H3,(H8-2,133,134,135,136,137,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+2/t98-,99-/m0/s1.

What are the key properties of 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid?

2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid has a molecular weight of 2453.40 g/mol, XLogP of 21.83, 58 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3Z)-3-[(2Z)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3Z,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonic acid is sourced from PubChem (CID 172653143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).