4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C43H47N2O6S2+ — CID 18341669

About 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 18341669) has the molecular formula C43H47N2O6S2+ and a molecular weight of 751.99 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 18341669
• Molecular Formula: C43H47N2O6S2+
• Molecular Weight: 751.99 g/mol
• Exact Mass: 751.29
• IUPAC Name: 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2\C(C)(C)c3c(ccc4ccccc34)[N+]23CCCC3S(=O)(=O)O)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
• InChI: InChI=1S/C43H46N2O6S2/c1-42(2)37(44(28-14-15-30-52(46,47)48)35-26-24-31-17-10-12-19-33(31)40(35)42)21-8-6-5-7-9-22-38-43(3,4)41-34-20-13-11-18-32(34)25-27-36(41)45(38)29-16-23-39(45)53(49,50)51/h5-13,17-22,24-27,39H,14-16,23,28-30H2,1-4H3/p+1/b6-5+,9-7+,21-8+,38-22+
• InChIKey: LYIQCBKXRIYVEQ-CGSFDLFLSA-O
• XLogP: 8.55
• TPSA: 114.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.99
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 18341669) is 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C/C=C2\C(C)(C)c3c(ccc4ccccc34)[N+]23CCCC3S(=O)(=O)O)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.

What is the InChIKey of 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is LYIQCBKXRIYVEQ-CGSFDLFLSA-O. The full InChI is InChI=1S/C43H46N2O6S2/c1-42(2)37(44(28-14-15-30-52(46,47)48)35-26-24-31-17-10-12-19-33(31)40(35)42)21-8-6-5-7-9-22-38-43(3,4)41-34-20-13-11-18-32(34)25-27-36(41)45(38)29-16-23-39(45)53(49,50)51/h5-13,17-22,24-27,39H,14-16,23,28-30H2,1-4H3/p+1/b6-5+,9-7+,21-8+,38-22+.

What are the key properties of 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 751.99 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 18341669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).