N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine

C37H38Cl2N4O2 — CID 158996243

IUPACN,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIInChI=1S/C37H38Cl2N4O2/c1-44-26-12-16-32-30(22-26)36(28-14-10-24(38)20-34(28)42-32)40-18-8-6-4-3-5-7-9-19-41-37-29-15-11-25(39)21-35(29)43-33-17-13-27(45-2)23-31(33)37/h10-17,20-23H,3-9,18-19H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyOQJCMYGCJCCNGF-UHFFFAOYSA-N
MW641.64 g/mol
LogP10.67
Rot. Bonds14

About N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine

N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine (PubChem CID 158996243) has the molecular formula C37H38Cl2N4O2 and a molecular weight of 641.64 g/mol. Its IUPAC name is N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine.

Molecular Properties

Compound NameN,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
PubChem CID158996243
Molecular FormulaC37H38Cl2N4O2
Molecular Weight641.64 g/mol
Exact Mass640.24
IUPAC NameN,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIInChI=1S/C37H38Cl2N4O2/c1-44-26-12-16-32-30(22-26)36(28-14-10-24(38)20-34(28)42-32)40-18-8-6-4-3-5-7-9-19-41-37-29-15-11-25(39)21-35(29)43-33-17-13-27(45-2)23-31(33)37/h10-17,20-23H,3-9,18-19H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyOQJCMYGCJCCNGF-UHFFFAOYSA-N
XLogP10.67
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.64
LogP ≤ 510.67
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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Related Compounds

N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
CID 154727097
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
6-chloro-N-[3-[4-[1-[3-[4-[1-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]-2-methoxyacridin-9-amine
CID 10748934
N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
CID 11513031
6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
CID 44531431
N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine
CID 71471685
6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 21198481

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine?
The IUPAC name of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine (CID 158996243) is N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine.
What is the SMILES notation for N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine?
The canonical SMILES for N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1.
What is the InChIKey of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine?
The InChIKey is OQJCMYGCJCCNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2N4O2/c1-44-26-12-16-32-30(22-26)36(28-14-10-24(38)20-34(28)42-32)40-18-8-6-4-3-5-7-9-19-41-37-29-15-11-25(39)21-35(29)43-33-17-13-27(45-2)23-31(33)37/h10-17,20-23H,3-9,18-19H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine?
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine has a molecular weight of 641.64 g/mol, XLogP of 10.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine is sourced from PubChem (CID 158996243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).