disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate

C37H43ClN2Na2O11S3 — CID 162475749

About disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate

disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate (PubChem CID 162475749) has the molecular formula C37H43ClN2Na2O11S3 and a molecular weight of 869.39 g/mol. Its IUPAC name is disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate
• PubChem CID: 162475749
• Molecular Formula: C37H43ClN2Na2O11S3
• Molecular Weight: 869.39 g/mol
• Exact Mass: 868.15
• IUPAC Name: disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)OCCO2)=[N+](CCCCSOO[O-])c2cc[c-]cc21.[Na+].[Na+]
• InChI: InChI=1S/C37H45ClN2O11S3.2Na/c1-36(2)27-11-5-6-12-29(27)39(19-7-9-23-52-51-50-41)33(36)17-15-31-35(38)32(49-22-21-48-31)16-18-34-37(3,4)28-25-26(54(45,46)47)13-14-30(28)40(34)20-8-10-24-53(42,43)44;;/h6,11-18,25,41H,7-10,19-24H2,1-4H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2
• InChIKey: SYEIKMIEXPHAEC-UHFFFAOYSA-L
• XLogP: -0.29
• TPSA: 177.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.39
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate (CID 162475749) is disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate.

What is the SMILES notation for disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)OCCO2)=[N+](CCCCSOO[O-])c2cc[c-]cc21.[Na+].[Na+].

What is the InChIKey of disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

The InChIKey is SYEIKMIEXPHAEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H45ClN2O11S3.2Na/c1-36(2)27-11-5-6-12-29(27)39(19-7-9-23-52-51-50-41)33(36)17-15-31-35(38)32(49-22-21-48-31)16-18-34-37(3,4)28-25-26(54(45,46)47)13-14-30(28)40(34)20-8-10-24-53(42,43)44;;/h6,11-18,25,41H,7-10,19-24H2,1-4H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2.

What are the key properties of disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate?

disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate has a molecular weight of 869.39 g/mol, XLogP of -0.29, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(2Z)-2-[6-chloro-7-[(E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,3-dihydro-1,4-dioxepin-5-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonate is sourced from PubChem (CID 162475749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).