disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide

C43H48N3Na2O8S2+ — CID 159860180

About disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide

disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide (PubChem CID 159860180) has the molecular formula C43H48N3Na2O8S2+ and a molecular weight of 844.98 g/mol. Its IUPAC name is disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide
• PubChem CID: 159860180
• Molecular Formula: C43H48N3Na2O8S2+
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.27
• IUPAC Name: disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide
• SMILES: CCCC[n+]1cccc2c1N=C(/C=C/C1=C(c3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4cc[c-]cc4C3(C)C)CCC1)C2(C)C.O=S(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C43H49N3O5S.2Na.O3S/c1-6-7-26-45-27-11-16-35-40(45)44-37(42(35,2)3)24-22-30-13-10-14-31(39(30)32-18-20-33(21-19-32)41(47)48)23-25-38-43(4,5)34-15-8-9-17-36(34)46(38)28-12-29-52(49,50)51;;;1-4(2)3/h9,11,15-25,27H,6-7,10,12-14,26,28-29H2,1-5H3,(H,47,48)(H,49,50,51);;;/q;2*+1;/p-1
• InChIKey: BZRQNDLYMJDFPO-UHFFFAOYSA-M
• XLogP: 1.38
• TPSA: 165.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide?

The IUPAC name of disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide (CID 159860180) is disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide.

What is the SMILES notation for disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide?

The canonical SMILES for disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide is CCCC[n+]1cccc2c1N=C(/C=C/C1=C(c3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4cc[c-]cc4C3(C)C)CCC1)C2(C)C.O=S(=O)=O.[Na+].[Na+].

What is the InChIKey of disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide?

The InChIKey is BZRQNDLYMJDFPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H49N3O5S.2Na.O3S/c1-6-7-26-45-27-11-16-35-40(45)44-37(42(35,2)3)24-22-30-13-10-14-31(39(30)32-18-20-33(21-19-32)41(47)48)23-25-38-43(4,5)34-15-8-9-17-36(34)46(38)28-12-29-52(49,50)51;;;1-4(2)3/h9,11,15-25,27H,6-7,10,12-14,26,28-29H2,1-5H3,(H,47,48)(H,49,50,51);;;/q;2*+1;/p-1.

What are the key properties of disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide?

disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide has a molecular weight of 844.98 g/mol, XLogP of 1.38, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide is sourced from PubChem (CID 159860180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).