bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride

C34H56Cl4N6O — CID 67663947

IUPACbis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCCN(CC)CCCNc1cc(C)c2ccccc2n1.CCN(CC)CCCNc1cc(C)c2ccccc2n1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C17H25N3.4ClH.H2O/c2*1-4-20(5-2)12-8-11-18-17-13-14(3)15-9-6-7-10-16(15)19-17;;;;;/h2*6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,18,19);4*1H;1H2
InChIKeyASEGGKFTDOKBOD-UHFFFAOYSA-N
MW706.68 g/mol
LogP8.24
Rot. Bonds14

About bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride

bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride (PubChem CID 67663947) has the molecular formula C34H56Cl4N6O and a molecular weight of 706.68 g/mol. Its IUPAC name is bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
PubChem CID67663947
Molecular FormulaC34H56Cl4N6O
Molecular Weight706.68 g/mol
Exact Mass704.33
IUPAC Namebis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCCN(CC)CCCNc1cc(C)c2ccccc2n1.CCN(CC)CCCNc1cc(C)c2ccccc2n1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C17H25N3.4ClH.H2O/c2*1-4-20(5-2)12-8-11-18-17-13-14(3)15-9-6-7-10-16(15)19-17;;;;;/h2*6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,18,19);4*1H;1H2
InChIKeyASEGGKFTDOKBOD-UHFFFAOYSA-N
XLogP8.24
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.68
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine;hydrate;dihydrochloride
CID 67663946
N-ethyl-N-[3-[(4-methylquinolin-2-yl)amino]propyl]methanesulfonamide
CID 60521104
N',N'-diethyl-N-quinolino[4,3-b]quinoxalin-6-ylpropane-1,3-diamine
CID 134130331
(1R)-N,N-dimethyl-N'-(4-methylquinolin-2-yl)-1-phenylethane-1,2-diamine
CID 8850849
(1S)-N,N-dimethyl-N'-(4-methylquinolin-2-yl)-1-phenylethane-1,2-diamine
CID 8850851
N',N'-diethyl-N-[(2-methylquinolin-4-yl)methyl]propane-1,3-diamine
CID 78943020
N',N'-diethyl-N-(2-hydrazinylquinazolin-4-yl)propane-1,3-diamine
CID 80938208
N',N'-diethyl-N-naphthalen-1-ylpropane-1,3-diamine
CID 15280089
N',N'-diethyl-N-quinolin-2-ylethane-1,2-diamine
CID 29034391
N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride
CID 21153756
N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
CID 2792715
2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine
CID 80956860

Frequently Asked Questions

What is the IUPAC name of bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
The IUPAC name of bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride (CID 67663947) is bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride is CCN(CC)CCCNc1cc(C)c2ccccc2n1.CCN(CC)CCCNc1cc(C)c2ccccc2n1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
The InChIKey is ASEGGKFTDOKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H25N3.4ClH.H2O/c2*1-4-20(5-2)12-8-11-18-17-13-14(3)15-9-6-7-10-16(15)19-17;;;;;/h2*6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,18,19);4*1H;1H2.
What are the key properties of bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride has a molecular weight of 706.68 g/mol, XLogP of 8.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride is sourced from PubChem (CID 67663947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).