N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride

C32H31ClN4O2 — CID 54598620

IUPACN,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccc2c(NCCCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1.Cl
InChIInChI=1S/C32H30N4O2.ClH/c1-37-21-13-15-25-29(19-21)35-27-11-5-3-9-23(27)31(25)33-17-7-8-18-34-32-24-10-4-6-12-28(24)36-30-20-22(38-2)14-16-26(30)32;/h3-6,9-16,19-20H,7-8,17-18H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeyWNYIFFKGTDTKIB-UHFFFAOYSA-N
MW539.08 g/mol
LogP7.83
Rot. Bonds9

About N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride

N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride (PubChem CID 54598620) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
PubChem CID54598620
Molecular FormulaC32H31ClN4O2
Molecular Weight539.08 g/mol
Exact Mass538.21
IUPAC NameN,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccc2c(NCCCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1.Cl
InChIInChI=1S/C32H30N4O2.ClH/c1-37-21-13-15-25-29(19-21)35-27-11-5-3-9-23(27)31(25)33-17-7-8-18-34-32-24-10-4-6-12-28(24)36-30-20-22(38-2)14-16-26(30)32;/h3-6,9-16,19-20H,7-8,17-18H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeyWNYIFFKGTDTKIB-UHFFFAOYSA-N
XLogP7.83
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride (CID 54598620) is N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride is COc1ccc2c(NCCCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1.Cl.
What is the InChIKey of N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride?
The InChIKey is WNYIFFKGTDTKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2.ClH/c1-37-21-13-15-25-29(19-21)35-27-11-5-3-9-23(27)31(25)33-17-7-8-18-34-32-24-10-4-6-12-28(24)36-30-20-22(38-2)14-16-26(30)32;/h3-6,9-16,19-20H,7-8,17-18H2,1-2H3,(H,33,35)(H,34,36);1H.
What are the key properties of N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride?
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride has a molecular weight of 539.08 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 54598620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).