4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride

C23H32Cl3N3O2 — CID 129318847

IUPAC4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride
SMILESCC[N+]([O-])(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIInChI=1S/C23H30ClN3O2.2ClH/c1-5-27(28,6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(29-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H
InChIKeyQOTUTSYVHITUCE-UHFFFAOYSA-N
MW488.89 g/mol
LogP6.83
Rot. Bonds9

About 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride

4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride (PubChem CID 129318847) has the molecular formula C23H32Cl3N3O2 and a molecular weight of 488.89 g/mol. Its IUPAC name is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride.

Molecular Properties

Compound Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride
PubChem CID129318847
Molecular FormulaC23H32Cl3N3O2
Molecular Weight488.89 g/mol
Exact Mass487.16
IUPAC Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride
SMILESCC[N+]([O-])(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIInChI=1S/C23H30ClN3O2.2ClH/c1-5-27(28,6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(29-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H
InChIKeyQOTUTSYVHITUCE-UHFFFAOYSA-N
XLogP6.83
TPSA57.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium
CID 163985999
6-chloro-N-(6-ethyloctan-2-yl)-2-methoxyacridin-9-amine
CID 20753270
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 76971372
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrate;dihydrochloride
CID 6604502
5-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-dipropylhexane-1,5-diamine;hydrochloride
CID 44531335
butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 176972900
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid
CID 23616783
(4S)-1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine
CID 21158865
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine azide
CID 21151312
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-(cyclopropylmethyl)-1-N-methylpentane-1,4-diamine
CID 71471956
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride?
The IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride (CID 129318847) is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride.
What is the SMILES notation for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride?
The canonical SMILES for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride is CC[N+]([O-])(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.
What is the InChIKey of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride?
The InChIKey is QOTUTSYVHITUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2.2ClH/c1-5-27(28,6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(29-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H.
What are the key properties of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride?
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride has a molecular weight of 488.89 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N,N-diethylpentan-1-amine oxide;dihydrochloride is sourced from PubChem (CID 129318847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).