4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide

C48H52BrN3O4S2 — CID 10440715

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide (PubChem CID 10440715) has the molecular formula C48H52BrN3O4S2 and a molecular weight of 879.00 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide
• PubChem CID: 10440715
• Molecular Formula: C48H52BrN3O4S2
• Molecular Weight: 879.00 g/mol
• Exact Mass: 877.26
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCN=C=S)c2ccc3ccccc3c21.[Br-]
• InChI: InChI=1S/C48H51N3O4S2.BrH/c1-47(2)40-22-10-11-23-41(40)50(31-12-13-33-57(52,53)54)43(47)28-25-36-17-14-18-37(46(36)55-38-19-6-5-7-20-38)26-29-44-48(3,4)45-39-21-9-8-16-35(39)24-27-42(45)51(44)32-15-30-49-34-56;/h5-11,16,19-29H,12-15,17-18,30-33H2,1-4H3;1H
• InChIKey: ATSXDXPUSUJGDA-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	8.06
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide (CID 10440715) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide is CC1(C)C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCN=C=S)c2ccc3ccccc3c21.[Br-].

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide?

The InChIKey is ATSXDXPUSUJGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N3O4S2.BrH/c1-47(2)40-22-10-11-23-41(40)50(31-12-13-33-57(52,53)54)43(47)28-25-36-17-14-18-37(46(36)55-38-19-6-5-7-20-38)26-29-44-48(3,4)45-39-21-9-8-16-35(39)24-27-42(45)51(44)32-15-30-49-34-56;/h5-11,16,19-29H,12-15,17-18,30-33H2,1-4H3;1H.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide has a molecular weight of 879.00 g/mol, XLogP of 8.06, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid bromide is sourced from PubChem (CID 10440715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).