sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride

C51H36Cl4N5NaO — CID 160972351

IUPACsodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride
SMILESCl.Clc1c2ccccc2nc2ccccc12.Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.[Na+].[OH-]
InChIInChI=1S/2C19H13ClN2.C13H8ClN.ClH.Na.H2O/c2*20-13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;;/h2*1-12H,(H,21,22);1-8H;1H;;1H2/q;;;;+1;/p-1
InChIKeyUIXVMTUEZIATHK-UHFFFAOYSA-M
MW899.69 g/mol
LogP12.86
Rot. Bonds4

About sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride

sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride (PubChem CID 160972351) has the molecular formula C51H36Cl4N5NaO and a molecular weight of 899.69 g/mol. Its IUPAC name is sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride
PubChem CID160972351
Molecular FormulaC51H36Cl4N5NaO
Molecular Weight899.69 g/mol
Exact Mass897.16
IUPAC Namesodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride
SMILESCl.Clc1c2ccccc2nc2ccccc12.Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.[Na+].[OH-]
InChIInChI=1S/2C19H13ClN2.C13H8ClN.ClH.Na.H2O/c2*20-13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;;/h2*1-12H,(H,21,22);1-8H;1H;;1H2/q;;;;+1;/p-1
InChIKeyUIXVMTUEZIATHK-UHFFFAOYSA-M
XLogP12.86
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.69
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine;hydrochloride
CID 2790059
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 177371668
4-chloro-N-[4-[(2-chloroacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036798
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
4-(acridin-9-ylamino)benzaldehyde
CID 125465000
2-N-(4-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67720832
4-(4-chloroanilino)quinoline-3-carboxylic acid
CID 63537972
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
2,3,5,6-tetrachloro-N-(4-chlorophenyl)pyridin-4-amine
CID 91252830
N-[4-(oxan-4-yl)phenyl]acridin-9-amine
CID 144939675
(E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 70697461
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 3658778

Frequently Asked Questions

What is the IUPAC name of sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride?
The IUPAC name of sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride (CID 160972351) is sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride.
What is the SMILES notation for sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride?
The canonical SMILES for sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride is Cl.Clc1c2ccccc2nc2ccccc12.Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.[Na+].[OH-].
What is the InChIKey of sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride?
The InChIKey is UIXVMTUEZIATHK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C19H13ClN2.C13H8ClN.ClH.Na.H2O/c2*20-13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;;/h2*1-12H,(H,21,22);1-8H;1H;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride?
sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride has a molecular weight of 899.69 g/mol, XLogP of 12.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride is sourced from PubChem (CID 160972351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).