N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride

C42H52Cl2N4 — CID 131881606

IUPACN,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
SMILESCl.Cl.c1ccc2c(NCCCCCCCCCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C42H50N4.2ClH/c1(3-5-7-9-11-21-31-43-41-33-23-13-17-27-37(33)45-38-28-18-14-24-34(38)41)2-4-6-8-10-12-22-32-44-42-35-25-15-19-29-39(35)46-40-30-20-16-26-36(40)42;;/h13-20,23-30H,1-12,21-22,31-32H2,(H,43,45)(H,44,46);2*1H
InChIKeyHPNIQMUTSNYJFK-UHFFFAOYSA-N
MW683.81 g/mol
LogP12.92
Rot. Bonds19

About N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride

N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride (PubChem CID 131881606) has the molecular formula C42H52Cl2N4 and a molecular weight of 683.81 g/mol. Its IUPAC name is N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
PubChem CID131881606
Molecular FormulaC42H52Cl2N4
Molecular Weight683.81 g/mol
Exact Mass682.36
IUPAC NameN,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
SMILESCl.Cl.c1ccc2c(NCCCCCCCCCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C42H50N4.2ClH/c1(3-5-7-9-11-21-31-43-41-33-23-13-17-27-37(33)45-38-28-18-14-24-34(38)41)2-4-6-8-10-12-22-32-44-42-35-25-15-19-29-39(35)46-40-30-20-16-26-36(40)42;;/h13-20,23-30H,1-12,21-22,31-32H2,(H,43,45)(H,44,46);2*1H
InChIKeyHPNIQMUTSNYJFK-UHFFFAOYSA-N
XLogP12.92
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 512.92
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'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
CID 162643745
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
N'-acridin-9-yl-N-(5-acridin-9-ylpentyl)propane-1,3-diamine
CID 58572013
N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
CID 45261740
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
CID 54598620
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
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
N-[4-(4-ethylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531415
N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine;hydrochloride
CID 45265092

Frequently Asked Questions

What is the IUPAC name of N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride?
The IUPAC name of N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride (CID 131881606) is N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride.
What is the SMILES notation for N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride?
The canonical SMILES for N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride is Cl.Cl.c1ccc2c(NCCCCCCCCCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1.
What is the InChIKey of N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride?
The InChIKey is HPNIQMUTSNYJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4.2ClH/c1(3-5-7-9-11-21-31-43-41-33-23-13-17-27-37(33)45-38-28-18-14-24-34(38)41)2-4-6-8-10-12-22-32-44-42-35-25-15-19-29-39(35)46-40-30-20-16-26-36(40)42;;/h13-20,23-30H,1-12,21-22,31-32H2,(H,43,45)(H,44,46);2*1H.
What are the key properties of N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride?
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride has a molecular weight of 683.81 g/mol, XLogP of 12.92, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride is sourced from PubChem (CID 131881606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).