[3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium

C21H15Cl4N2+ — CID 6816553

IUPAC[3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium
SMILESClc1ccc(NC(=C/C=[NH+]/c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H14Cl4N2/c22-15-2-6-17(7-3-15)26-12-11-21(14-1-10-19(24)20(25)13-14)27-18-8-4-16(23)5-9-18/h1-13,27H/p+1/b21-11?,26-12+
InChIKeyMEDBKPAFNMCXLE-BOGCGAIESA-O
MW437.18 g/mol
LogP6.24
Rot. Bonds5

About [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium

[3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium (PubChem CID 6816553) has the molecular formula C21H15Cl4N2+ and a molecular weight of 437.18 g/mol. Its IUPAC name is [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium.

Molecular Properties

Compound Name[3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium
PubChem CID6816553
Molecular FormulaC21H15Cl4N2+
Molecular Weight437.18 g/mol
Exact Mass435.00
IUPAC Name[3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium
SMILESClc1ccc(NC(=C/C=[NH+]/c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H14Cl4N2/c22-15-2-6-17(7-3-15)26-12-11-21(14-1-10-19(24)20(25)13-14)27-18-8-4-16(23)5-9-18/h1-13,27H/p+1/b21-11?,26-12+
InChIKeyMEDBKPAFNMCXLE-BOGCGAIESA-O
XLogP6.24
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.18
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium?
The IUPAC name of [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium (CID 6816553) is [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium.
What is the SMILES notation for [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium?
The canonical SMILES for [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium is Clc1ccc(NC(=C/C=[NH+]/c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium?
The InChIKey is MEDBKPAFNMCXLE-BOGCGAIESA-O. The full InChI is InChI=1S/C21H14Cl4N2/c22-15-2-6-17(7-3-15)26-12-11-21(14-1-10-19(24)20(25)13-14)27-18-8-4-16(23)5-9-18/h1-13,27H/p+1/b21-11?,26-12+.
What are the key properties of [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium?
[3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium has a molecular weight of 437.18 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloroanilino)-3-(3,4-dichlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium is sourced from PubChem (CID 6816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).