3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid

C45H53N2O12S4+ — CID 158343328

About 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid

3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 158343328) has the molecular formula C45H53N2O12S4+ and a molecular weight of 942.19 g/mol. Its IUPAC name is 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 158343328
• Molecular Formula: C45H53N2O12S4+
• Molecular Weight: 942.19 g/mol
• Exact Mass: 941.25
• IUPAC Name: 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: C=CS(=O)(=O)CCCC(=O)CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc4c(C)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/C45H52N2O12S4/c1-8-46-37-21-19-33-29(3)25-31(61(51,52)53)26-35(33)42(37)44(4,5)40(46)17-13-18-41-45(6,7)43-36-27-32(62(54,55)56)28-39(63(57,58)59)34(36)20-22-38(43)47(41)23-12-10-11-15-30(48)16-14-24-60(49,50)9-2/h9,13,17-22,25-28H,2,8,10-12,14-16,23-24H2,1,3-7H3,(H2-,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: GRKQBZSVJRKHKI-UHFFFAOYSA-O
• XLogP: 8.14
• TPSA: 220.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.19
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (CID 158343328) is 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is C=CS(=O)(=O)CCCC(=O)CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc4c(C)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 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is GRKQBZSVJRKHKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52N2O12S4/c1-8-46-37-21-19-33-29(3)25-31(61(51,52)53)26-35(33)42(37)44(4,5)40(46)17-13-18-41-45(6,7)43-36-27-32(62(54,55)56)28-39(63(57,58)59)34(36)20-22-38(43)47(41)23-12-10-11-15-30(48)16-14-24-60(49,50)9-2/h9,13,17-22,25-28H,2,8,10-12,14-16,23-24H2,1,3-7H3,(H2-,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 942.19 g/mol, XLogP of 8.14, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-ethenylsulfonyl-6-oxononyl)-2-[3-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 158343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).