N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride

C41H50ClN5O2 — CID 54610944

IUPACN'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride
SMILESCCCCOc1cccc2c(NCCCCNCCCNc3c4ccccc4nc4c(OCCCC)cccc34)c3ccccc3nc12.Cl
InChIInChI=1S/C41H49N5O2.ClH/c1-3-5-28-47-36-22-13-18-32-38(30-16-7-9-20-34(30)45-40(32)36)43-26-12-11-24-42-25-15-27-44-39-31-17-8-10-21-35(31)46-41-33(39)19-14-23-37(41)48-29-6-4-2;/h7-10,13-14,16-23,42H,3-6,11-12,15,24-29H2,1-2H3,(H,43,45)(H,44,46);1H
InChIKeyWKCBPLOITWOLFW-UHFFFAOYSA-N
MW680.34 g/mol
LogP10.15
Rot. Bonds19

About N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride

N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride (PubChem CID 54610944) has the molecular formula C41H50ClN5O2 and a molecular weight of 680.34 g/mol. Its IUPAC name is N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride
PubChem CID54610944
Molecular FormulaC41H50ClN5O2
Molecular Weight680.34 g/mol
Exact Mass679.37
IUPAC NameN'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride
SMILESCCCCOc1cccc2c(NCCCCNCCCNc3c4ccccc4nc4c(OCCCC)cccc34)c3ccccc3nc12.Cl
InChIInChI=1S/C41H49N5O2.ClH/c1-3-5-28-47-36-22-13-18-32-38(30-16-7-9-20-34(30)45-40(32)36)43-26-12-11-24-42-25-15-27-44-39-31-17-8-10-21-35(31)46-41-33(39)19-14-23-37(41)48-29-6-4-2;/h7-10,13-14,16-23,42H,3-6,11-12,15,24-29H2,1-2H3,(H,43,45)(H,44,46);1H
InChIKeyWKCBPLOITWOLFW-UHFFFAOYSA-N
XLogP10.15
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.34
LogP ≤ 510.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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(4-propoxyacridin-9-yl)butane-1,4-diamine
CID 21198496
N-butyl-4-naphthalen-1-yloxybutan-1-amine
CID 2249724
N'-acridin-9-yl-N-(5-acridin-9-ylpentyl)propane-1,3-diamine
CID 58572013
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
CID 54598620
3-(2-hexoxyphenoxy)-N-[3-(2-hexoxyphenoxy)propyl]quinolin-4-amine
CID 90318985
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
1-butoxynaphthalene
CID 13262700
N-[4-(4-propylpiperazin-1-yl)butyl]acridin-9-amine;hydrochloride
CID 44531426
N-[2-(2-methylphenoxy)ethyl]pentan-1-amine
CID 60684172
N-propyl-5-quinolin-8-yloxypentan-1-amine
CID 62484408
4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 71653557

Frequently Asked Questions

What is the IUPAC name of N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride (CID 54610944) is N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride is CCCCOc1cccc2c(NCCCCNCCCNc3c4ccccc4nc4c(OCCCC)cccc34)c3ccccc3nc12.Cl.
What is the InChIKey of N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride?
The InChIKey is WKCBPLOITWOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O2.ClH/c1-3-5-28-47-36-22-13-18-32-38(30-16-7-9-20-34(30)45-40(32)36)43-26-12-11-24-42-25-15-27-44-39-31-17-8-10-21-35(31)46-41-33(39)19-14-23-37(41)48-29-6-4-2;/h7-10,13-14,16-23,42H,3-6,11-12,15,24-29H2,1-2H3,(H,43,45)(H,44,46);1H.
What are the key properties of N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride?
N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride has a molecular weight of 680.34 g/mol, XLogP of 10.15, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butoxyacridin-9-yl)-N-[3-[(4-butoxyacridin-9-yl)amino]propyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 54610944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).