(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium

C52H65ClN3O6S2+ — CID 158844798

About (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium

(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium (PubChem CID 158844798) has the molecular formula C52H65ClN3O6S2+ and a molecular weight of 927.69 g/mol. Its IUPAC name is (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium.

Molecular Properties

• Compound Name: (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium
• PubChem CID: 158844798
• Molecular Formula: C52H65ClN3O6S2+
• Molecular Weight: 927.69 g/mol
• Exact Mass: 926.40
• IUPAC Name: (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\C(C)(C)c4c(ccc5ccccc45)[N+]34CCCC4S(=O)(=O)[O-])CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC[NH+](CC)CC
• InChI: InChI=1S/C46H49ClN2O6S2.C6H15N/c1-45(2)39(48(28-9-10-30-56(50,51)52)37-24-20-31-13-5-7-17-35(31)42(37)45)26-22-33-15-11-16-34(44(33)47)23-27-40-46(3,4)43-36-18-8-6-14-32(36)21-25-38(43)49(40)29-12-19-41(49)57(53,54)55;1-4-7(5-2)6-3/h5-8,13-14,17-18,20-27,41H,9-12,15-16,19,28-30H2,1-4H3;4-6H2,1-3H3/p+1/b26-22+,34-23+,40-27+
• InChIKey: ATQCJADOBAIRKG-RPSQELIPSA-O
• XLogP: 9.63
• TPSA: 121.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.69
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium?

The IUPAC name of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium (CID 158844798) is (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium.

What is the SMILES notation for (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium?

The canonical SMILES for (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\C(C)(C)c4c(ccc5ccccc45)[N+]34CCCC4S(=O)(=O)[O-])CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC[NH+](CC)CC.

What is the InChIKey of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium?

The InChIKey is ATQCJADOBAIRKG-RPSQELIPSA-O. The full InChI is InChI=1S/C46H49ClN2O6S2.C6H15N/c1-45(2)39(48(28-9-10-30-56(50,51)52)37-24-20-31-13-5-7-17-35(31)42(37)45)26-22-33-15-11-16-34(44(33)47)23-27-40-46(3,4)43-36-18-8-6-14-32(36)21-25-38(43)49(40)29-12-19-41(49)57(53,54)55;1-4-7(5-2)6-3/h5-8,13-14,17-18,20-27,41H,9-12,15-16,19,28-30H2,1-4H3;4-6H2,1-3H3/p+1/b26-22+,34-23+,40-27+;.

What are the key properties of (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium?

(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium has a molecular weight of 927.69 g/mol, XLogP of 9.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium is sourced from PubChem (CID 158844798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).