2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

C40H42N2O14S4 — CID 172653099

About 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (PubChem CID 172653099) has the molecular formula C40H42N2O14S4 and a molecular weight of 903.04 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• PubChem CID: 172653099
• Molecular Formula: C40H42N2O14S4
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.15
• IUPAC Name: 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C40H42N2O14S4/c1-39(2)34(41(5)30-17-15-26-28(37(30)39)20-24(57(45,46)47)22-32(26)59(51,52)53)12-8-6-9-13-35-40(3,4)38-29-21-25(58(48,49)50)23-33(60(54,55)56)27(29)16-18-31(38)42(35)19-11-7-10-14-36(43)44/h6,8-9,12-13,15-18,20-23H,7,10-11,14,19H2,1-5H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56)
• InChIKey: ZMKDYHXOCCMQMA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 263.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The IUPAC name of 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (CID 172653099) is 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The canonical SMILES for 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The InChIKey is ZMKDYHXOCCMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O14S4/c1-39(2)34(41(5)30-17-15-26-28(37(30)39)20-24(57(45,46)47)22-32(26)59(51,52)53)12-8-6-9-13-35-40(3,4)38-29-21-25(58(48,49)50)23-33(60(54,55)56)27(29)16-18-31(38)42(35)19-11-7-10-14-36(43)44/h6,8-9,12-13,15-18,20-23H,7,10-11,14,19H2,1-5H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56).

What are the key properties of 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 903.04 g/mol, XLogP of 6.08, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 172653099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).