6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C43H49N2O11S3+ — CID 158300187

About 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)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-[1,1-dimethyl-3-(4-sulfobutyl)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 158300187) has the molecular formula C43H49N2O11S3+ and a molecular weight of 866.07 g/mol. Its IUPAC name is 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)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-[1,1-dimethyl-3-(4-sulfobutyl)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: 158300187
• Molecular Formula: C43H49N2O11S3+
• Molecular Weight: 866.07 g/mol
• Exact Mass: 865.25
• IUPAC Name: 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C43H48N2O11S3/c1-42(2)37(45(25-13-14-26-57(48,49)50)34-22-20-29-15-10-11-16-31(29)40(34)42)17-7-5-8-18-38-43(3,4)41-33-27-30(58(51,52)53)28-36(59(54,55)56)32(33)21-23-35(41)44(38)24-12-6-9-19-39(46)47/h5,7-8,10-11,15-18,20-23,27-28H,6,9,12-14,19,24-26H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: HOFIYMMXIJCFSM-UHFFFAOYSA-O
• XLogP: 7.97
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.07
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[1,1-dimethyl-3-(4-sulfobutyl)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-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 158300187) is 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)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-[1,1-dimethyl-3-(4-sulfobutyl)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-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is CC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)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 HOFIYMMXIJCFSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N2O11S3/c1-42(2)37(45(25-13-14-26-57(48,49)50)34-22-20-29-15-10-11-16-31(29)40(34)42)17-7-5-8-18-38-43(3,4)41-33-27-30(58(51,52)53)28-36(59(54,55)56)32(33)21-23-35(41)44(38)24-12-6-9-19-39(46)47/h5,7-8,10-11,15-18,20-23,27-28H,6,9,12-14,19,24-26H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)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-[1,1-dimethyl-3-(4-sulfobutyl)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 866.07 g/mol, XLogP of 7.97, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)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 158300187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).