N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride

C36H40Cl2N6 — CID 21144905

IUPACN-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
SMILESCl.Cl.c1ccc2c(NCCCN3CCN(CCCNc4c5ccccc5nc5ccccc45)CC3)c3ccccc3nc2c1
InChIInChI=1S/C36H38N6.2ClH/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36;;/h1-8,11-18H,9-10,19-26H2,(H,37,39)(H,38,40);2*1H
InChIKeyDVTREXPYBYNSML-UHFFFAOYSA-N
MW627.66 g/mol
LogP7.85
Rot. Bonds10

About N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride

N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride (PubChem CID 21144905) has the molecular formula C36H40Cl2N6 and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
PubChem CID21144905
Molecular FormulaC36H40Cl2N6
Molecular Weight627.66 g/mol
Exact Mass626.27
IUPAC NameN-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
SMILESCl.Cl.c1ccc2c(NCCCN3CCN(CCCNc4c5ccccc5nc5ccccc45)CC3)c3ccccc3nc2c1
InChIInChI=1S/C36H38N6.2ClH/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36;;/h1-8,11-18H,9-10,19-26H2,(H,37,39)(H,38,40);2*1H
InChIKeyDVTREXPYBYNSML-UHFFFAOYSA-N
XLogP7.85
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 57.85
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'}

Analyze N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride with MolForge

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Related Compounds

N-[4-(4-propylpiperazin-1-yl)butyl]acridin-9-amine;hydrochloride
CID 44531426
N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]acridin-9-amine
CID 44531380
N-[4-(4-ethylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531415
4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 71653557
N-[4-(4-propan-2-ylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531421
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N-(2-piperidin-1-ylethyl)acridin-9-amine
CID 4976664
N-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 110432415
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718
1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-ol
CID 67618555
1-N,2-N-bis(3-piperidin-1-ylpropyl)acridine-1,2-diamine
CID 91527469
N-(9-morpholin-4-ylnonyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 54768920

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride?
The IUPAC name of N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride (CID 21144905) is N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride.
What is the SMILES notation for N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride?
The canonical SMILES for N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride is Cl.Cl.c1ccc2c(NCCCN3CCN(CCCNc4c5ccccc5nc5ccccc45)CC3)c3ccccc3nc2c1.
What is the InChIKey of N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride?
The InChIKey is DVTREXPYBYNSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6.2ClH/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36;;/h1-8,11-18H,9-10,19-26H2,(H,37,39)(H,38,40);2*1H.
What are the key properties of N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride?
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride has a molecular weight of 627.66 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride is sourced from PubChem (CID 21144905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).