6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)

C33H24Cl2F6N4O6 — CID 21198481

IUPAC6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(O)cc34)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H22Cl2N4O2.2C2HF3O2/c1-37-19-5-9-25-23(15-19)29(21-7-3-17(31)13-27(21)35-25)33-11-10-32-28-20-6-2-16(30)12-26(20)34-24-8-4-18(36)14-22(24)28;2*3-2(4,5)1(6)7/h2-9,12-15,36H,10-11H2,1H3,(H,32,34)(H,33,35);2*(H,6,7)
InChIKeyAOQDOYWWTRYPHQ-UHFFFAOYSA-N
MW757.47 g/mol
LogP8.90
Rot. Bonds6

About 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)

6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21198481) has the molecular formula C33H24Cl2F6N4O6 and a molecular weight of 757.47 g/mol. Its IUPAC name is 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID21198481
Molecular FormulaC33H24Cl2F6N4O6
Molecular Weight757.47 g/mol
Exact Mass756.10
IUPAC Name6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(O)cc34)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H22Cl2N4O2.2C2HF3O2/c1-37-19-5-9-25-23(15-19)29(21-7-3-17(31)13-27(21)35-25)33-11-10-32-28-20-6-2-16(30)12-26(20)34-24-8-4-18(36)14-22(24)28;2*3-2(4,5)1(6)7/h2-9,12-15,36H,10-11H2,1H3,(H,32,34)(H,33,35);2*(H,6,7)
InChIKeyAOQDOYWWTRYPHQ-UHFFFAOYSA-N
XLogP8.90
TPSA153.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.47
LogP ≤ 58.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
CID 11513031
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
CID 154727097
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
6-chloro-N-[3-[4-[1-[3-[4-[1-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]-2-methoxyacridin-9-amine
CID 10748934
6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
CID 44531431
2-amino-N'-(6-chloro-2-methoxyacridin-9-yl)propanehydrazide
CID 14162077

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 21198481) is 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid) is COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(O)cc34)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AOQDOYWWTRYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O2.2C2HF3O2/c1-37-19-5-9-25-23(15-19)29(21-7-3-17(31)13-27(21)35-25)33-11-10-32-28-20-6-2-16(30)12-26(20)34-24-8-4-18(36)14-22(24)28;2*3-2(4,5)1(6)7/h2-9,12-15,36H,10-11H2,1H3,(H,32,34)(H,33,35);2*(H,6,7).
What are the key properties of 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)?
6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 757.47 g/mol, XLogP of 8.90, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21198481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).