N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride

C33H60Cl4N4 — CID 139660818

IUPACN-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
SMILESCN(C)CCCNCc1cccc(CNCCCN(C)C)c1CCCCCCCCCc1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C33H56N4.4ClH/c1-36(2)26-16-24-34-28-31-21-15-22-32(29-35-25-17-27-37(3)4)33(31)23-14-9-7-5-6-8-11-18-30-19-12-10-13-20-30;;;;/h10,12-13,15,19-22,34-35H,5-9,11,14,16-18,23-29H2,1-4H3;4*1H
InChIKeyXTQMAZAVRZZUJF-UHFFFAOYSA-N
MW654.68 g/mol
LogP7.97
Rot. Bonds22

About N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride

N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride (PubChem CID 139660818) has the molecular formula C33H60Cl4N4 and a molecular weight of 654.68 g/mol. Its IUPAC name is N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
PubChem CID139660818
Molecular FormulaC33H60Cl4N4
Molecular Weight654.68 g/mol
Exact Mass652.36
IUPAC NameN-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
SMILESCN(C)CCCNCc1cccc(CNCCCN(C)C)c1CCCCCCCCCc1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C33H56N4.4ClH/c1-36(2)26-16-24-34-28-31-21-15-22-32(29-35-25-17-27-37(3)4)33(31)23-14-9-7-5-6-8-11-18-30-19-12-10-13-20-30;;;;/h10,12-13,15,19-22,34-35H,5-9,11,14,16-18,23-29H2,1-4H3;4*1H
InChIKeyXTQMAZAVRZZUJF-UHFFFAOYSA-N
XLogP7.97
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine
CID 146687225
N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 19930261
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
bis(4-phenyl-N-[[5-[(4-phenylbutylamino)methyl]anthracen-1-yl]methyl]butan-1-amine);hydrate;tetrahydrochloride
CID 170908944
N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
CID 114333452
N-benzyl-3-(2-methylphenyl)propan-1-amine
CID 62047692
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 22354350
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766
3-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43220682
6-(benzylamino)hexyl-(4-phenylbutyl)oxidanium
CID 145375829

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
The IUPAC name of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride (CID 139660818) is N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride.
What is the SMILES notation for N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
The canonical SMILES for N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride is CN(C)CCCNCc1cccc(CNCCCN(C)C)c1CCCCCCCCCc1ccccc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
The InChIKey is XTQMAZAVRZZUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4.4ClH/c1-36(2)26-16-24-34-28-31-21-15-22-32(29-35-25-17-27-37(3)4)33(31)23-14-9-7-5-6-8-11-18-30-19-12-10-13-20-30;;;;/h10,12-13,15,19-22,34-35H,5-9,11,14,16-18,23-29H2,1-4H3;4*1H.
What are the key properties of N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride?
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride has a molecular weight of 654.68 g/mol, XLogP of 7.97, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride is sourced from PubChem (CID 139660818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).