5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid

C50H55N2O20S6+ — CID 86649208

About 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid

5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid (PubChem CID 86649208) has the molecular formula C50H55N2O20S6+ and a molecular weight of 1196.39 g/mol. Its IUPAC name is 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid
• PubChem CID: 86649208
• Molecular Formula: C50H55N2O20S6+
• Molecular Weight: 1196.39 g/mol
• Exact Mass: 1195.17
• IUPAC Name: 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2cccc(CCCCC(=O)O)c2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C50H54N2O20S6/c1-49(2)44(51(22-8-24-73(55,56)57)40-18-16-36-38(47(40)49)27-34(75(61,62)63)29-42(36)77(67,68)69)20-14-32(33-12-7-11-31(26-33)10-5-6-13-46(53)54)15-21-45-50(3,4)48-39-28-35(76(64,65)66)30-43(78(70,71)72)37(39)17-19-41(48)52(45)23-9-25-74(58,59)60/h7,11-12,14-21,26-30H,5-6,8-10,13,22-25H2,1-4H3,(H6-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1
• InChIKey: SWEFUSNSDUYHBC-UHFFFAOYSA-O
• XLogP: 7.03
• TPSA: 369.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.39
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid?

The IUPAC name of 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid (CID 86649208) is 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid.

What is the SMILES notation for 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid?

The canonical SMILES for 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid is CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2cccc(CCCCC(=O)O)c2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid?

The InChIKey is SWEFUSNSDUYHBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H54N2O20S6/c1-49(2)44(51(22-8-24-73(55,56)57)40-18-16-36-38(47(40)49)27-34(75(61,62)63)29-42(36)77(67,68)69)20-14-32(33-12-7-11-31(26-33)10-5-6-13-46(53)54)15-21-45-50(3,4)48-39-28-35(76(64,65)66)30-43(78(70,71)72)37(39)17-19-41(48)52(45)23-9-25-74(58,59)60/h7,11-12,14-21,26-30H,5-6,8-10,13,22-25H2,1-4H3,(H6-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1.

What are the key properties of 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid?

5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid has a molecular weight of 1196.39 g/mol, XLogP of 7.03, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid is sourced from PubChem (CID 86649208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).