N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine

C34H34N4 — CID 162643745

IUPACN,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
SMILESCc1ccc2nc3ccccc3c(NCCCCCCNc3c4ccccc4nc4ccc(C)cc34)c2c1
InChIInChI=1S/C34H34N4/c1-23-15-17-31-27(21-23)33(25-11-5-7-13-29(25)37-31)35-19-9-3-4-10-20-36-34-26-12-6-8-14-30(26)38-32-18-16-24(2)22-28(32)34/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyVLTHBQIHMYNNNO-UHFFFAOYSA-N
MW498.67 g/mol
LogP8.79
Rot. Bonds9

About N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine

N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine (PubChem CID 162643745) has the molecular formula C34H34N4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
PubChem CID162643745
Molecular FormulaC34H34N4
Molecular Weight498.67 g/mol
Exact Mass498.28
IUPAC NameN,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
SMILESCc1ccc2nc3ccccc3c(NCCCCCCNc3c4ccccc4nc4ccc(C)cc34)c2c1
InChIInChI=1S/C34H34N4/c1-23-15-17-31-27(21-23)33(25-11-5-7-13-29(25)37-31)35-19-9-3-4-10-20-36-34-26-12-6-8-14-30(26)38-32-18-16-24(2)22-28(32)34/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyVLTHBQIHMYNNNO-UHFFFAOYSA-N
XLogP8.79
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 58.79
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N'-acridin-9-yl-N-(5-acridin-9-ylpentyl)propane-1,3-diamine
CID 58572013
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
CID 54598620
N-(3,7-dimethylnaphthalen-1-yl)-N'-(2-methylquinolin-4-yl)pentane-1,5-diamine
CID 71210633
2-N-(3,4-dimethylphenyl)-9-N-propylacridine-2,9-diamine
CID 171793409
N-[4-(4-ethylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531415
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
CID 158378182
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
N-[4-(4-propylpiperazin-1-yl)butyl]acridin-9-amine;hydrochloride
CID 44531426
2-[9-(acridin-9-ylamino)nonyl]isoindole-1,3-dione
CID 10322257

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine (CID 162643745) is N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine is Cc1ccc2nc3ccccc3c(NCCCCCCNc3c4ccccc4nc4ccc(C)cc34)c2c1.
What is the InChIKey of N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine?
The InChIKey is VLTHBQIHMYNNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4/c1-23-15-17-31-27(21-23)33(25-11-5-7-13-29(25)37-31)35-19-9-3-4-10-20-36-34-26-12-6-8-14-30(26)38-32-18-16-24(2)22-28(32)34/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine?
N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine has a molecular weight of 498.67 g/mol, XLogP of 8.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine is sourced from PubChem (CID 162643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).