4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride

C23H33Cl2N3O2 — CID 23581813

IUPAC4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIInChI=1S/C23H30ClN3O.ClH.H2O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);1H;1H2
InChIKeySHUFTPHVWKTNFH-UHFFFAOYSA-N
MW454.44 g/mol
LogP5.57
Rot. Bonds9

About 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride

4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride (PubChem CID 23581813) has the molecular formula C23H33Cl2N3O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride.

Molecular Properties

Compound Name4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride
PubChem CID23581813
Molecular FormulaC23H33Cl2N3O2
Molecular Weight454.44 g/mol
Exact Mass453.19
IUPAC Name4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIInChI=1S/C23H30ClN3O.ClH.H2O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);1H;1H2
InChIKeySHUFTPHVWKTNFH-UHFFFAOYSA-N
XLogP5.57
TPSA68.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride?
The IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride (CID 23581813) is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride.
What is the SMILES notation for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride?
The canonical SMILES for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride is CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O.
What is the InChIKey of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride?
The InChIKey is SHUFTPHVWKTNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O.ClH.H2O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);1H;1H2.
What are the key properties of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride?
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride has a molecular weight of 454.44 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrate;hydrochloride is sourced from PubChem (CID 23581813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).