N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride

C36H37Cl3N4O2 — CID 54598616

IUPACN,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride
SMILESCOc1ccc2c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4cc(OC)ccc34)c3ccc(Cl)cc3nc2c1.Cl
InChIInChI=1S/C36H36Cl2N4O2.ClH/c1-43-25-11-15-29-33(21-25)41-31-19-23(37)9-13-27(31)35(29)39-17-7-5-3-4-6-8-18-40-36-28-14-10-24(38)20-32(28)42-34-22-26(44-2)12-16-30(34)36;/h9-16,19-22H,3-8,17-18H2,1-2H3,(H,39,41)(H,40,42);1H
InChIKeyLBGGHVUSKWYEIE-UHFFFAOYSA-N
MW664.08 g/mol
LogP10.70
Rot. Bonds13

About N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride

N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride (PubChem CID 54598616) has the molecular formula C36H37Cl3N4O2 and a molecular weight of 664.08 g/mol. Its IUPAC name is N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride
PubChem CID54598616
Molecular FormulaC36H37Cl3N4O2
Molecular Weight664.08 g/mol
Exact Mass662.20
IUPAC NameN,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride
SMILESCOc1ccc2c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4cc(OC)ccc34)c3ccc(Cl)cc3nc2c1.Cl
InChIInChI=1S/C36H36Cl2N4O2.ClH/c1-43-25-11-15-29-33(21-25)41-31-19-23(37)9-13-27(31)35(29)39-17-7-5-3-4-6-8-18-40-36-28-14-10-24(38)20-32(28)42-34-22-26(44-2)12-16-30(34)36;/h9-16,19-22H,3-8,17-18H2,1-2H3,(H,39,41)(H,40,42);1H
InChIKeyLBGGHVUSKWYEIE-UHFFFAOYSA-N
XLogP10.70
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.08
LogP ≤ 510.70
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-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride?
The IUPAC name of N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride (CID 54598616) is N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride?
The canonical SMILES for N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride is COc1ccc2c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4cc(OC)ccc34)c3ccc(Cl)cc3nc2c1.Cl.
What is the InChIKey of N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride?
The InChIKey is LBGGHVUSKWYEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O2.ClH/c1-43-25-11-15-29-33(21-25)41-31-19-23(37)9-13-27(31)35(29)39-17-7-5-3-4-6-8-18-40-36-28-14-10-24(38)20-32(28)42-34-22-26(44-2)12-16-30(34)36;/h9-16,19-22H,3-8,17-18H2,1-2H3,(H,39,41)(H,40,42);1H.
What are the key properties of N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride?
N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride has a molecular weight of 664.08 g/mol, XLogP of 10.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-chloro-6-methoxyacridin-9-yl)octane-1,8-diamine;hydrochloride is sourced from PubChem (CID 54598616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).