sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide

C42H46BrClN3NaO3S2 — CID 117064419

About sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide

sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide (PubChem CID 117064419) has the molecular formula C42H46BrClN3NaO3S2 and a molecular weight of 843.33 g/mol. Its IUPAC name is sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide.

Molecular Properties

• Compound Name: sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide
• PubChem CID: 117064419
• Molecular Formula: C42H46BrClN3NaO3S2
• Molecular Weight: 843.33 g/mol
• Exact Mass: 841.18
• IUPAC Name: sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCN=C=S)c2ccc3ccccc3c21.[Br-].[Na+]
• InChI: InChI=1S/C42H46ClN3O3S2.BrH.Na/c1-41(2)34-17-7-8-18-35(34)45(26-9-10-28-51(47,48)49)37(41)23-20-31-14-11-15-32(40(31)43)21-24-38-42(3,4)39-33-16-6-5-13-30(33)19-22-36(39)46(38)27-12-25-44-29-50;;/h5-8,13,16-24H,9-12,14-15,25-28H2,1-4H3;1H;/q;;+1/p-1
• InChIKey: VSBRZIPYZGZFQR-UHFFFAOYSA-M
• XLogP: 3.88
• TPSA: 75.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	843.33
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
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 sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide?

The IUPAC name of sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide (CID 117064419) is sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide.

What is the SMILES notation for sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide?

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

What is the InChIKey of sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide?

The InChIKey is VSBRZIPYZGZFQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H46ClN3O3S2.BrH.Na/c1-41(2)34-17-7-8-18-35(34)45(26-9-10-28-51(47,48)49)37(41)23-20-31-14-11-15-32(40(31)43)21-24-38-42(3,4)39-33-16-6-5-13-30(33)19-22-36(39)46(38)27-12-25-44-29-50;;/h5-8,13,16-24H,9-12,14-15,25-28H2,1-4H3;1H;/q;;+1/p-1.

What are the key properties of sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide?

sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide has a molecular weight of 843.33 g/mol, XLogP of 3.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bromide is sourced from PubChem (CID 117064419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).