dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride

C27H35Cl4N3Zn — CID 3084002

About dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride

dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride (PubChem CID 3084002) has the molecular formula C27H35Cl4N3Zn and a molecular weight of 608.80 g/mol. Its IUPAC name is dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride.

Molecular Properties

• Compound Name: dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride
• PubChem CID: 3084002
• Molecular Formula: C27H35Cl4N3Zn
• Molecular Weight: 608.80 g/mol
• Exact Mass: 605.09
• IUPAC Name: dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride
• SMILES: CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/C27H35N3.4ClH.Zn/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;;;;/h9-20H,8H2,1-7H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: ZKOGXCSOLMZRAZ-UHFFFAOYSA-J
• XLogP: 0.36
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride?

The IUPAC name of dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride (CID 3084002) is dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride.

What is the SMILES notation for dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride?

The canonical SMILES for dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride is CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.Cl[Zn]Cl.[Cl-].[Cl-].

What is the InChIKey of dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride?

The InChIKey is ZKOGXCSOLMZRAZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H35N3.4ClH.Zn/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;;;;/h9-20H,8H2,1-7H3;4*1H;/q+2;;;;;+2/p-4.

What are the key properties of dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride?

dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride has a molecular weight of 608.80 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dichlorozinc;[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium;dichloride is sourced from PubChem (CID 3084002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).