3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate

C43H48N2O16S4 — CID 138112815

About 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate

3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate (PubChem CID 138112815) has the molecular formula C43H48N2O16S4 and a molecular weight of 977.12 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate.

Molecular Properties

• Compound Name: 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
• PubChem CID: 138112815
• Molecular Formula: C43H48N2O16S4
• Molecular Weight: 977.12 g/mol
• Exact Mass: 976.19
• IUPAC Name: 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C43H48N2O16S4/c1-42(2)36(44(20-9-5-7-14-38(46)47)32-18-16-28-30(40(32)42)22-26(62(50,51)52)24-34(28)64(56,57)58)12-11-13-37-43(3,4)41-31-23-27(63(53,54)55)25-35(65(59,60)61)29(31)17-19-33(41)45(37)21-10-6-8-15-39(48)49/h11-13,16-19,22-25H,5-10,14-15,20-21H2,1-4H3,(H5-,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)
• InChIKey: MPIZBSSZSYIAPP-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 301.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.12
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate?

The IUPAC name of 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate (CID 138112815) is 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate.

What is the SMILES notation for 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate?

The canonical SMILES for 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate is CC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])cc3c21.

What is the InChIKey of 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate?

The InChIKey is MPIZBSSZSYIAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O16S4/c1-42(2)36(44(20-9-5-7-14-38(46)47)32-18-16-28-30(40(32)42)22-26(62(50,51)52)24-34(28)64(56,57)58)12-11-13-37-43(3,4)41-31-23-27(63(53,54)55)25-35(65(59,60)61)29(31)17-19-33(41)45(37)21-10-6-8-15-39(48)49/h11-13,16-19,22-25H,5-10,14-15,20-21H2,1-4H3,(H5-,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61).

What are the key properties of 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate?

3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate has a molecular weight of 977.12 g/mol, XLogP of 6.54, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate is sourced from PubChem (CID 138112815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).