4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride

C26H36Cl4N4 — CID 70199593

About 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride

4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride (PubChem CID 70199593) has the molecular formula C26H36Cl4N4 and a molecular weight of 546.41 g/mol. Its IUPAC name is 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride.

Molecular Properties

• Compound Name: 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride
• PubChem CID: 70199593
• Molecular Formula: C26H36Cl4N4
• Molecular Weight: 546.41 g/mol
• Exact Mass: 544.17
• IUPAC Name: 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride
• SMILES: CCN(CC)c1ccc(CNC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C26H33ClN4.3ClH/c1-3-31(4-2)23-12-5-19(6-13-23)18-29-21-8-10-22(11-9-21)30-25-15-16-28-26-17-20(27)7-14-24(25)26;;;/h5-7,12-17,21-22,29H,3-4,8-11,18H2,1-2H3,(H,28,30);3*1H
• InChIKey: SUFZWTSMXBLMKI-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride?

The IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride (CID 70199593) is 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride.

What is the SMILES notation for 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride?

The canonical SMILES for 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride is CCN(CC)c1ccc(CNC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)cc1.Cl.Cl.Cl.

What is the InChIKey of 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride?

The InChIKey is SUFZWTSMXBLMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4.3ClH/c1-3-31(4-2)23-12-5-19(6-13-23)18-29-21-8-10-22(11-9-21)30-25-15-16-28-26-17-20(27)7-14-24(25)26;;;/h5-7,12-17,21-22,29H,3-4,8-11,18H2,1-2H3,(H,28,30);3*1H.

What are the key properties of 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride?

4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride has a molecular weight of 546.41 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 70199593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).