(2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole

C35H41Cl2N2+ — CID 178091496

About (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole

(2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole (PubChem CID 178091496) has the molecular formula C35H41Cl2N2+ and a molecular weight of 560.63 g/mol. Its IUPAC name is (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole
• PubChem CID: 178091496
• Molecular Formula: C35H41Cl2N2+
• Molecular Weight: 560.63 g/mol
• Exact Mass: 559.26
• IUPAC Name: (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole
• SMILES: CC1=C(/C=C/C2=C(C)c3ccc(Cl)cc3C2(C)C)C[N+](C)(C)C/C1=C\C=C1\N(C)c2ccc(Cl)cc2C1(C)C
• InChI: InChI=1S/C35H41Cl2N2/c1-22-24(10-15-29-23(2)28-14-12-26(36)18-30(28)34(29,3)4)20-39(8,9)21-25(22)11-17-33-35(5,6)31-19-27(37)13-16-32(31)38(33)7/h10-19H,20-21H2,1-9H3/q+1/b15-10+,25-11+,33-17+
• InChIKey: PUWSLWCWVHYDBW-KTQSPGOGSA-N
• XLogP: 9.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole?

The IUPAC name of (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole (CID 178091496) is (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole.

What is the SMILES notation for (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole?

The canonical SMILES for (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole is CC1=C(/C=C/C2=C(C)c3ccc(Cl)cc3C2(C)C)C[N+](C)(C)C/C1=C\C=C1\N(C)c2ccc(Cl)cc2C1(C)C.

What is the InChIKey of (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole?

The InChIKey is PUWSLWCWVHYDBW-KTQSPGOGSA-N. The full InChI is InChI=1S/C35H41Cl2N2/c1-22-24(10-15-29-23(2)28-14-12-26(36)18-30(28)34(29,3)4)20-39(8,9)21-25(22)11-17-33-35(5,6)31-19-27(37)13-16-32(31)38(33)7/h10-19H,20-21H2,1-9H3/q+1/b15-10+,25-11+,33-17+.

What are the key properties of (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole?

(2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole has a molecular weight of 560.63 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 178091496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).