(2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate

C37H47ClN2O7S — CID 91055875

About (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate

(2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate (PubChem CID 91055875) has the molecular formula C37H47ClN2O7S and a molecular weight of 699.31 g/mol. Its IUPAC name is (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate
• PubChem CID: 91055875
• Molecular Formula: C37H47ClN2O7S
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.28
• IUPAC Name: (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate
• SMILES: COc1cc2c(cc1OC)C(C)(C)/C(=C/C=C1CCCC(/C=C/C3=[N+](C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C.CS(=O)(=O)[O-]
• InChI: InChI=1S/C36H44ClN2O4.CH4O3S/c1-35(2)24-18-28(40-7)30(42-9)20-26(24)38(5)32(35)16-14-22-12-11-13-23(34(22)37)15-17-33-36(3,4)25-19-29(41-8)31(43-10)21-27(25)39(33)6;1-5(2,3)4/h14-21H,11-13H2,1-10H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: WFZGBTCFYSQZDB-UHFFFAOYSA-M
• XLogP: 7.36
• TPSA: 100.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate?

The IUPAC name of (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate (CID 91055875) is (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate.

What is the SMILES notation for (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate?

The canonical SMILES for (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate is COc1cc2c(cc1OC)C(C)(C)/C(=C/C=C1CCCC(/C=C/C3=[N+](C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C.CS(=O)(=O)[O-].

What is the InChIKey of (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate?

The InChIKey is WFZGBTCFYSQZDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H44ClN2O4.CH4O3S/c1-35(2)24-18-28(40-7)30(42-9)20-26(24)38(5)32(35)16-14-22-12-11-13-23(34(22)37)15-17-33-36(3,4)25-19-29(41-8)31(43-10)21-27(25)39(33)6;1-5(2,3)4/h14-21H,11-13H2,1-10H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate?

(2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate has a molecular weight of 699.31 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate is sourced from PubChem (CID 91055875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).