4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate

C48H57N2O11S4- — CID 20702790

About 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate

4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate (PubChem CID 20702790) has the molecular formula C48H57N2O11S4- and a molecular weight of 966.25 g/mol. Its IUPAC name is 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate
• PubChem CID: 20702790
• Molecular Formula: C48H57N2O11S4-
• Molecular Weight: 966.25 g/mol
• Exact Mass: 965.29
• IUPAC Name: 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate
• 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-M
• XLogP: 8.44
• TPSA: 209.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.25
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate?

The IUPAC name of 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate (CID 20702790) is 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate.

What is the SMILES notation for 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate?

The canonical SMILES for 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate 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 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate?

The InChIKey is CUOWKGCUCZUWCE-ZTNYXXQOSA-M. 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 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate?

4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate has a molecular weight of 966.25 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-1,1-dimethyl-2-[(2E)-2-[2-methylsulfonyl-3-[2-[1,1,7-trimethyl-3-(3-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethyl]cyclohex-2-en-1-ylidene]ethylidene]-7-sulfobenzo[e]indol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 20702790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).