tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide

C44H48N2Na4O16S5 — CID 159131458

About tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide

tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide (PubChem CID 159131458) has the molecular formula C44H48N2Na4O16S5 and a molecular weight of 1113.16 g/mol. Its IUPAC name is tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
• PubChem CID: 159131458
• Molecular Formula: C44H48N2Na4O16S5
• Molecular Weight: 1113.16 g/mol
• Exact Mass: 1112.12
• IUPAC Name: tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H52N2O13S4.4Na.O3S/c1-43(2)36-14-5-6-15-38(36)45(26-7-9-28-60(47,48)49)40(43)24-16-31-12-11-13-32(42(31)59-33-18-20-34(21-19-33)62(53,54)55)17-25-41-44(3,4)37-30-35(63(56,57)58)22-23-39(37)46(41)27-8-10-29-61(50,51)52;;;;;1-4(2)3/h6,14-25,30H,7-13,26-29H2,1-4H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;;/q;4*+1;/p-4
• InChIKey: OOLCCULPFQELMM-UHFFFAOYSA-J
• XLogP: -6.98
• TPSA: 295.49 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.16
LogP ≤ 5	-6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The IUPAC name of tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide (CID 159131458) is tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide.

What is the SMILES notation for tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The canonical SMILES for tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The InChIKey is OOLCCULPFQELMM-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H52N2O13S4.4Na.O3S/c1-43(2)36-14-5-6-15-38(36)45(26-7-9-28-60(47,48)49)40(43)24-16-31-12-11-13-32(42(31)59-33-18-20-34(21-19-33)62(53,54)55)17-25-41-44(3,4)37-30-35(63(56,57)58)22-23-39(37)46(41)27-8-10-29-61(50,51)52;;;;;1-4(2)3/h6,14-25,30H,7-13,26-29H2,1-4H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;;/q;4*+1;/p-4.

What are the key properties of tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide has a molecular weight of 1113.16 g/mol, XLogP of -6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 159131458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).