N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine

C36H38N4O2 — CID 21198496

IUPACN,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine
SMILESCCCOc1cccc2c(NCCCCNc3c4ccccc4nc4c(OCCC)cccc34)c3ccccc3nc12
InChIInChI=1S/C36H38N4O2/c1-3-23-41-31-19-11-15-27-33(25-13-5-7-17-29(25)39-35(27)31)37-21-9-10-22-38-34-26-14-6-8-18-30(26)40-36-28(34)16-12-20-32(36)42-24-4-2/h5-8,11-20H,3-4,9-10,21-24H2,1-2H3,(H,37,39)(H,38,40)
InChIKeySSXYIHAYDHYEJR-UHFFFAOYSA-N
MW558.73 g/mol
LogP8.97
Rot. Bonds13

About N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine

N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine (PubChem CID 21198496) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine
PubChem CID21198496
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC NameN,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine
SMILESCCCOc1cccc2c(NCCCCNc3c4ccccc4nc4c(OCCC)cccc34)c3ccccc3nc12
InChIInChI=1S/C36H38N4O2/c1-3-23-41-31-19-11-15-27-33(25-13-5-7-17-29(25)39-35(27)31)37-21-9-10-22-38-34-26-14-6-8-18-30(26)40-36-28(34)16-12-20-32(36)42-24-4-2/h5-8,11-20H,3-4,9-10,21-24H2,1-2H3,(H,37,39)(H,38,40)
InChIKeySSXYIHAYDHYEJR-UHFFFAOYSA-N
XLogP8.97
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 58.97
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'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride
CID 54610944
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N,2-diethyl-8-propoxyquinolin-4-amine
CID 63481576
3-(2-hexoxyphenoxy)-N-[3-(2-hexoxyphenoxy)propyl]quinolin-4-amine
CID 90318985
4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 71653557
2-tert-butyl-N-ethyl-8-propoxyquinolin-4-amine
CID 63481575
N-[4-(4-propylpiperazin-1-yl)butyl]acridin-9-amine;hydrochloride
CID 44531426
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
CID 54598620
4-chloro-2-ethyl-8-propoxyquinoline
CID 43668471
N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
CID 162643745
N-[4-(4-ethylpiperazin-1-yl)butyl]acridin-9-amine
CID 44531415
N-butyl-4-naphthalen-1-yloxybutan-1-amine
CID 2249724

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine (CID 21198496) is N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine is CCCOc1cccc2c(NCCCCNc3c4ccccc4nc4c(OCCC)cccc34)c3ccccc3nc12.
What is the InChIKey of N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine?
The InChIKey is SSXYIHAYDHYEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-3-23-41-31-19-11-15-27-33(25-13-5-7-17-29(25)39-35(27)31)37-21-9-10-22-38-34-26-14-6-8-18-30(26)40-36-28(34)16-12-20-32(36)42-24-4-2/h5-8,11-20H,3-4,9-10,21-24H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine?
N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine has a molecular weight of 558.73 g/mol, XLogP of 8.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine is sourced from PubChem (CID 21198496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).