(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid

C48H59N2O11S4+ — CID 20702791

About (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid

(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid (PubChem CID 20702791) has the molecular formula C48H59N2O11S4+ and a molecular weight of 968.27 g/mol. Its IUPAC name is (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
• PubChem CID: 20702791
• Molecular Formula: C48H59N2O11S4+
• Molecular Weight: 968.27 g/mol
• Exact Mass: 967.30
• IUPAC Name: (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
• SMILES: Cc1ccc2c3c(ccc2c1)[N+](CCC(C)S(=O)(=O)O)=C(CCC1=C(S(C)(=O)=O)/C(=C/C=C2/N(CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C2(C)C)CCC1)C3(C)C
• InChI: InChI=1S/C48H58N2O11S4/c1-30-12-18-38-35(28-30)13-20-40-44(38)47(4,5)42(49(40)26-24-31(2)63(53,54)55)22-15-33-10-9-11-34(46(33)62(8,51)52)16-23-43-48(6,7)45-39-19-17-37(65(59,60)61)29-36(39)14-21-41(45)50(43)27-25-32(3)64(56,57)58/h12-14,16-21,23,28-29,31-32H,9-11,15,22,24-27H2,1-8H3,(H2-,53,54,55,56,57,58,59,60,61)/p+1/b34-16+,43-23+
• InChIKey: CUOWKGCUCZUWCE-ZTNYXXQOSA-O
• XLogP: 9.13
• TPSA: 203.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.27
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid (CID 20702791) is (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid is Cc1ccc2c3c(ccc2c1)[N+](CCC(C)S(=O)(=O)O)=C(CCC1=C(S(C)(=O)=O)/C(=C/C=C2/N(CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C2(C)C)CCC1)C3(C)C.

What is the InChIKey of (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The InChIKey is CUOWKGCUCZUWCE-ZTNYXXQOSA-O. The full InChI is InChI=1S/C48H58N2O11S4/c1-30-12-18-38-35(28-30)13-20-40-44(38)47(4,5)42(49(40)26-24-31(2)63(53,54)55)22-15-33-10-9-11-34(46(33)62(8,51)52)16-23-43-48(6,7)45-39-19-17-37(65(59,60)61)29-36(39)14-21-41(45)50(43)27-25-32(3)64(56,57)58/h12-14,16-21,23,28-29,31-32H,9-11,15,22,24-27H2,1-8H3,(H2-,53,54,55,56,57,58,59,60,61)/p+1/b34-16+,43-23+.

What are the key properties of (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 968.27 g/mol, XLogP of 9.13, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 20702791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).