[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium

C25H25Cl3N5O+ — CID 156713306

IUPAC[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium
SMILES[H]/N=c1/n(C/C([NH3+])=C/NCc2ccccc2)c2cc(Cl)ccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl3N5O/c26-18-7-9-22-23(11-18)32(14-19(29)13-31-12-16-4-2-1-3-5-16)25(30)33(22)15-24(34)17-6-8-20(27)21(28)10-17/h1-11,13,24,30-31,34H,12,14-15,29H2/p+1/b19-13-,30-25-
InChIKeyCTBSISKNKSXWME-DXQQQNIASA-O
MW517.87 g/mol
LogP4.49
Rot. Bonds8

About [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium

[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium (PubChem CID 156713306) has the molecular formula C25H25Cl3N5O+ and a molecular weight of 517.87 g/mol. Its IUPAC name is [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium
PubChem CID156713306
Molecular FormulaC25H25Cl3N5O+
Molecular Weight517.87 g/mol
Exact Mass516.11
IUPAC Name[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium
SMILES[H]/N=c1/n(C/C([NH3+])=C/NCc2ccccc2)c2cc(Cl)ccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl3N5O/c26-18-7-9-22-23(11-18)32(14-19(29)13-31-12-16-4-2-1-3-5-16)25(30)33(22)15-24(34)17-6-8-20(27)21(28)10-17/h1-11,13,24,30-31,34H,12,14-15,29H2/p+1/b19-13-,30-25-
InChIKeyCTBSISKNKSXWME-DXQQQNIASA-O
XLogP4.49
TPSA93.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.87
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
CID 1121192
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 52997623
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
CID 1121224
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 53346962
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 44657471
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenylethanol chloride
CID 53314647
(1R)-1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol
CID 791772
(1S)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-methoxyphenyl)ethanol
CID 1111782
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453
(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1306397
2-(benzylamino)-1-(3,4-dichlorophenyl)ethanol
CID 70463218
1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
CID 167680004

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium?
The IUPAC name of [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium (CID 156713306) is [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium.
What is the SMILES notation for [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium?
The canonical SMILES for [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium is [H]/N=c1/n(C/C([NH3+])=C/NCc2ccccc2)c2cc(Cl)ccc2n1CC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium?
The InChIKey is CTBSISKNKSXWME-DXQQQNIASA-O. The full InChI is InChI=1S/C25H24Cl3N5O/c26-18-7-9-22-23(11-18)32(14-19(29)13-31-12-16-4-2-1-3-5-16)25(30)33(22)15-24(34)17-6-8-20(27)21(28)10-17/h1-11,13,24,30-31,34H,12,14-15,29H2/p+1/b19-13-,30-25-.
What are the key properties of [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium?
[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium has a molecular weight of 517.87 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium is sourced from PubChem (CID 156713306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).