disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C35H40ClN3Na2O9S3 — CID 140673010

About disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate

disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140673010) has the molecular formula C35H40ClN3Na2O9S3 and a molecular weight of 824.35 g/mol. Its IUPAC name is disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140673010
• Molecular Formula: C35H40ClN3Na2O9S3
• Molecular Weight: 824.35 g/mol
• Exact Mass: 823.14
• IUPAC Name: disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=Nc2c1ccc[n+]2CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H42ClN3O9S3.2Na/c1-34(2)27-11-6-18-38(19-7-21-49(40,41)42)33(27)37-30(34)16-12-24-9-5-10-25(32(24)36)13-17-31-35(3,4)28-23-26(51(46,47)48)14-15-29(28)39(31)20-8-22-50(43,44)45;;/h6,11-18,23H,5,7-10,19-22H2,1-4H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
• InChIKey: LMATVCSJBDDTQB-UHFFFAOYSA-L
• XLogP: -1.04
• TPSA: 191.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.35
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140673010) is disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=Nc2c1ccc[n+]2CCCS(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is LMATVCSJBDDTQB-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H42ClN3O9S3.2Na/c1-34(2)27-11-6-18-38(19-7-21-49(40,41)42)33(27)37-30(34)16-12-24-9-5-10-25(32(24)36)13-17-31-35(3,4)28-23-26(51(46,47)48)14-15-29(28)39(31)20-8-22-50(43,44)45;;/h6,11-18,23H,5,7-10,19-22H2,1-4H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2.

What are the key properties of disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 824.35 g/mol, XLogP of -1.04, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140673010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).