6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C45H53N2O17S5+ — CID 147304276

About 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 147304276) has the molecular formula C45H53N2O17S5+ and a molecular weight of 1054.25 g/mol. Its IUPAC name is 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 147304276
• Molecular Formula: C45H53N2O17S5+
• Molecular Weight: 1054.25 g/mol
• Exact Mass: 1053.19
• IUPAC Name: 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: Cc1cc(S(=O)(=O)O)cc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C45H52N2O17S5/c1-29-25-30(67(56,57)58)26-34-32(29)16-18-37-43(34)45(4,20-11-23-65(50,51)52)40(47(37)22-12-24-66(53,54)55)14-8-5-7-13-39-44(2,3)42-35-27-31(68(59,60)61)28-38(69(62,63)64)33(35)17-19-36(42)46(39)21-10-6-9-15-41(48)49/h5,7-8,13-14,16-19,25-28H,6,9-12,15,20-24H2,1-4H3,(H5-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
• InChIKey: SDPPUDWAVPNHNM-UHFFFAOYSA-O
• XLogP: 6.78
• TPSA: 315.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1054.25
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 147304276) is 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is Cc1cc(S(=O)(=O)O)cc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)CCCS(=O)(=O)O.

What is the InChIKey of 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is SDPPUDWAVPNHNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52N2O17S5/c1-29-25-30(67(56,57)58)26-34-32(29)16-18-37-43(34)45(4,20-11-23-65(50,51)52)40(47(37)22-12-24-66(53,54)55)14-8-5-7-13-39-44(2,3)42-35-27-31(68(59,60)61)28-38(69(62,63)64)33(35)17-19-36(42)46(39)21-10-6-9-15-41(48)49/h5,7-8,13-14,16-19,25-28H,6,9-12,15,20-24H2,1-4H3,(H5-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1.

What are the key properties of 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1054.25 g/mol, XLogP of 6.78, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 147304276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).