2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid

C69H91ClN3O29S5+ — CID 123621341

About 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid

2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 123621341) has the molecular formula C69H91ClN3O29S5+ and a molecular weight of 1622.27 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 123621341
• Molecular Formula: C69H91ClN3O29S5+
• Molecular Weight: 1622.27 g/mol
• Exact Mass: 1620.40
• IUPAC Name: 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid
• SMILES: COCCOCCOCCOCCOCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCCC(=O)On4c(O)ccc4O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)CCOCCOCCOCCOC)CCC2)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C69H90ClN3O29S5/c1-68(21-7-43-103(77,78)79)60(72(24-26-95-32-34-99-39-40-101-42-41-100-38-36-97-30-28-93-4)57-16-14-52-54(65(57)68)44-50(104(80,81)82)46-58(52)106(86,87)88)17-11-48-8-5-9-49(67(48)70)12-18-61-69(2,22-25-94-31-33-98-37-35-96-29-27-92-3)66-55-45-51(105(83,84)85)47-59(107(89,90)91)53(55)13-15-56(66)71(61)23-6-10-64(76)102-73-62(74)19-20-63(73)75/h11-20,44-47H,5-10,21-43H2,1-4H3,(H6-,74,75,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1
• InChIKey: JPTORSDYLHHSQD-UHFFFAOYSA-O
• XLogP: 7.29
• TPSA: 442.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.27
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid (CID 123621341) is 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid is COCCOCCOCCOCCOCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCCC(=O)On4c(O)ccc4O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)CCOCCOCCOCCOC)CCC2)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is JPTORSDYLHHSQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H90ClN3O29S5/c1-68(21-7-43-103(77,78)79)60(72(24-26-95-32-34-99-39-40-101-42-41-100-38-36-97-30-28-93-4)57-16-14-52-54(65(57)68)44-50(104(80,81)82)46-58(52)106(86,87)88)17-11-48-8-5-9-49(67(48)70)12-18-61-69(2,22-25-94-31-33-98-37-35-96-29-27-92-3)66-55-45-51(105(83,84)85)47-59(107(89,90)91)53(55)13-15-56(66)71(61)23-6-10-64(76)102-73-62(74)19-20-63(73)75/h11-20,44-47H,5-10,21-43H2,1-4H3,(H6-,74,75,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1.

What are the key properties of 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid?

2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1622.27 g/mol, XLogP of 7.29, 46 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 123621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).