9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium

C25H28ClN2+ — CID 21118386

About 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium

9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium (PubChem CID 21118386) has the molecular formula C25H28ClN2+ and a molecular weight of 391.97 g/mol. Its IUPAC name is 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium.

Molecular Properties

• Compound Name: 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium
• PubChem CID: 21118386
• Molecular Formula: C25H28ClN2+
• Molecular Weight: 391.97 g/mol
• Exact Mass: 391.19
• IUPAC Name: 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium
• SMILES: CN1/C(=C\C=[N+]2\c3ccccc3C3CCCCC32)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H28ClN2/c1-25(2)20-16-17(26)12-13-23(20)27(3)24(25)14-15-28-21-10-6-4-8-18(21)19-9-5-7-11-22(19)28/h4,6,8,10,12-16,19,22H,5,7,9,11H2,1-3H3/q+1
• InChIKey: KMXPNCUSXAXXFS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.97
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium?

The IUPAC name of 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium (CID 21118386) is 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium.

What is the SMILES notation for 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium?

The canonical SMILES for 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium is CN1/C(=C\C=[N+]2\c3ccccc3C3CCCCC32)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium?

The InChIKey is KMXPNCUSXAXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN2/c1-25(2)20-16-17(26)12-13-23(20)27(3)24(25)14-15-28-21-10-6-4-8-18(21)19-9-5-7-11-22(19)28/h4,6,8,10,12-16,19,22H,5,7,9,11H2,1-3H3/q+1.

What are the key properties of 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium?

9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium has a molecular weight of 391.97 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium is sourced from PubChem (CID 21118386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).