6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C43H47N2O14S4+ — CID 100911103

About 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 100911103) has the molecular formula C43H47N2O14S4+ and a molecular weight of 944.12 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 100911103
• Molecular Formula: C43H47N2O14S4+
• Molecular Weight: 944.12 g/mol
• Exact Mass: 943.19
• IUPAC Name: 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: CCN1/C(=C\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(SOOO)cc(SOOO)cc21
• InChI: InChI=1S/C43H46N2O14S4/c1-6-44-33-20-18-29-31(23-27(60-58-56-48)24-35(29)61-59-57-49)40(33)42(2,3)37(44)15-11-8-7-9-12-16-38-43(4,5)41-32-25-28(62(50,51)52)26-36(63(53,54)55)30(32)19-21-34(41)45(38)22-14-10-13-17-39(46)47/h7-9,11-12,15-16,18-21,23-26H,6,10,13-14,17,22H2,1-5H3,(H4-,46,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: NNKWCTAIROZIGS-UHFFFAOYSA-O
• XLogP: 9.73
• TPSA: 229.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.12
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 100911103) is 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is CCN1/C(=C\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(SOOO)cc(SOOO)cc21.

What is the InChIKey of 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is NNKWCTAIROZIGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H46N2O14S4/c1-6-44-33-20-18-29-31(23-27(60-58-56-48)24-35(29)61-59-57-49)40(33)42(2,3)37(44)15-11-8-7-9-12-16-38-43(4,5)41-32-25-28(62(50,51)52)26-36(63(53,54)55)30(32)19-21-34(41)45(38)22-14-10-13-17-39(46)47/h7-9,11-12,15-16,18-21,23-26H,6,10,13-14,17,22H2,1-5H3,(H4-,46,47,48,49,50,51,52,53,54,55)/p+1.

What are the key properties of 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 944.12 g/mol, XLogP of 9.73, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 100911103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).