[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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Related Compounds

[(E)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enylidene]-(4-chlorophenyl)azanium chloride
CID 20786925
N-[(E)-1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)iminoprop-1-enyl]-4-methoxyaniline
CID 6265596
N-[(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)iminoprop-1-enyl]-4-fluoroaniline
CID 6174604
4-bromo-N-[(E)-3-(4-bromophenyl)imino-1-(4-chlorophenyl)prop-1-enyl]aniline
CID 6265594
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
(Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enenitrile
CID 67809240
3,5-dichloro-N-[4-(4-chlorobenzoyl)phenyl]benzamide
CID 14146500
2-[(4-chlorobenzoyl)amino]-N-(3,4-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915123
2,4-dichloro-N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23098450
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104

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).