N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride

C34H62Cl4N4O2 — CID 22354350

IUPACN-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
SMILESCOc1ccc(CCCCCCCCOc2c(CNCCCN(C)C)cc(C)cc2CNCCCN(C)C)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C34H58N4O2.4ClH/c1-29-25-31(27-35-20-13-22-37(2)3)34(32(26-29)28-36-21-14-23-38(4)5)40-24-12-10-8-7-9-11-15-30-16-18-33(39-6)19-17-30;;;;/h16-19,25-26,35-36H,7-15,20-24,27-28H2,1-6H3;4*1H
InChIKeyDSJANDFURKSRCB-UHFFFAOYSA-N
MW700.71 g/mol
LogP7.74
Rot. Bonds23

About N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride

N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride (PubChem CID 22354350) has the molecular formula C34H62Cl4N4O2 and a molecular weight of 700.71 g/mol. Its IUPAC name is N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
PubChem CID22354350
Molecular FormulaC34H62Cl4N4O2
Molecular Weight700.71 g/mol
Exact Mass698.36
IUPAC NameN-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
SMILESCOc1ccc(CCCCCCCCOc2c(CNCCCN(C)C)cc(C)cc2CNCCCN(C)C)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C34H58N4O2.4ClH/c1-29-25-31(27-35-20-13-22-37(2)3)34(32(26-29)28-36-21-14-23-38(4)5)40-24-12-10-8-7-9-11-15-30-16-18-33(39-6)19-17-30;;;;/h16-19,25-26,35-36H,7-15,20-24,27-28H2,1-6H3;4*1H
InChIKeyDSJANDFURKSRCB-UHFFFAOYSA-N
XLogP7.74
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 57.74
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-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 19930261
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 55024417
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 29228113
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 139660818
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62597043
2-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 132891753
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 35697888
2-(4-methoxyphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 43220553
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
N',N'-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17293221
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274281

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
The IUPAC name of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride (CID 22354350) is N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride.
What is the SMILES notation for N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
The canonical SMILES for N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride is COc1ccc(CCCCCCCCOc2c(CNCCCN(C)C)cc(C)cc2CNCCCN(C)C)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
The InChIKey is DSJANDFURKSRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4O2.4ClH/c1-29-25-31(27-35-20-13-22-37(2)3)34(32(26-29)28-36-21-14-23-38(4)5)40-24-12-10-8-7-9-11-15-30-16-18-33(39-6)19-17-30;;;;/h16-19,25-26,35-36H,7-15,20-24,27-28H2,1-6H3;4*1H.
What are the key properties of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride has a molecular weight of 700.71 g/mol, XLogP of 7.74, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride is sourced from PubChem (CID 22354350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).