bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride

C46H62Cl4N4OS2 — CID 172885426

IUPACbis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCN(C)CCCN(C)Cc1ccccc1Sc1ccc2ccccc2c1.CN(C)CCCN(C)Cc1ccccc1Sc1ccc2ccccc2c1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C23H28N2S.4ClH.H2O/c2*1-24(2)15-8-16-25(3)18-21-11-6-7-12-23(21)26-22-14-13-19-9-4-5-10-20(19)17-22;;;;;/h2*4-7,9-14,17H,8,15-16,18H2,1-3H3;4*1H;1H2
InChIKeyUXAINLNJQHMUCO-UHFFFAOYSA-N
MW892.98 g/mol
LogP11.61
Rot. Bonds16

About bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride

bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride (PubChem CID 172885426) has the molecular formula C46H62Cl4N4OS2 and a molecular weight of 892.98 g/mol. Its IUPAC name is bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride
PubChem CID172885426
Molecular FormulaC46H62Cl4N4OS2
Molecular Weight892.98 g/mol
Exact Mass890.31
IUPAC Namebis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCN(C)CCCN(C)Cc1ccccc1Sc1ccc2ccccc2c1.CN(C)CCCN(C)Cc1ccccc1Sc1ccc2ccccc2c1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C23H28N2S.4ClH.H2O/c2*1-24(2)15-8-16-25(3)18-21-11-6-7-12-23(21)26-22-14-13-19-9-4-5-10-20(19)17-22;;;;;/h2*4-7,9-14,17H,8,15-16,18H2,1-3H3;4*1H;1H2
InChIKeyUXAINLNJQHMUCO-UHFFFAOYSA-N
XLogP11.61
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine;hydrochloride
CID 15945571
N-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(1-naphthylsulfanyl)benzyl]amine
CID 15945750
N,N,N'-trimethyl-N'-[(2-naphthalen-1-ylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 1044059
N-[3-(dimethylamino)propyl]-N-methyl-N-[2-(2-naphthylsulfanyl)benzyl]amine
CID 1240882
N,N,N'-trimethyl-N'-[(2-naphthalen-1-ylsulfanylphenyl)methyl]ethane-1,2-diamine chloride
CID 53347216
N,N-dimethyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine chloride
CID 53347256
N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine
CID 59066665
[2-[[Di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
CID 159363748
(3S,4S)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine
CID 11329039
(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine
CID 12997036
N,N,N'-trimethyl-N'-[(2-naphthalen-1-ylsulfanylphenyl)methyl]propane-1,3-diamine
CID 50852068
1-Methyl-4-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperazine
CID 50852241

Frequently Asked Questions

What is the IUPAC name of bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride?
The IUPAC name of bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride (CID 172885426) is bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride is CN(C)CCCN(C)Cc1ccccc1Sc1ccc2ccccc2c1.CN(C)CCCN(C)Cc1ccccc1Sc1ccc2ccccc2c1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride?
The InChIKey is UXAINLNJQHMUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28N2S.4ClH.H2O/c2*1-24(2)15-8-16-25(3)18-21-11-6-7-12-23(21)26-22-14-13-19-9-4-5-10-20(19)17-22;;;;;/h2*4-7,9-14,17H,8,15-16,18H2,1-3H3;4*1H;1H2.
What are the key properties of bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride?
bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride has a molecular weight of 892.98 g/mol, XLogP of 11.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride is sourced from PubChem (CID 172885426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).