N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride

C19H22Cl3N3O — CID 54606642

IUPACN-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1.Cl
InChIInChI=1S/C19H21Cl2N3O.ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);1H
InChIKeyPQVLERLLNMDETJ-UHFFFAOYSA-N
MW414.76 g/mol
LogP5.10
Rot. Bonds8

About N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride

N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride (PubChem CID 54606642) has the molecular formula C19H22Cl3N3O and a molecular weight of 414.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride
PubChem CID54606642
Molecular FormulaC19H22Cl3N3O
Molecular Weight414.76 g/mol
Exact Mass413.08
IUPAC NameN-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1.Cl
InChIInChI=1S/C19H21Cl2N3O.ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);1H
InChIKeyPQVLERLLNMDETJ-UHFFFAOYSA-N
XLogP5.10
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride (CID 54606642) is N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride is COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1.Cl.
What is the InChIKey of N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is PQVLERLLNMDETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);1H.
What are the key properties of N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride?
N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 414.76 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 54606642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).