N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride

C14H24Cl2N6S — CID 17060165

IUPACN,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
SMILESCN(C)c1ccc(CNCCCSc2nnnn2C)cc1.Cl.Cl
InChIInChI=1S/C14H22N6S.2ClH/c1-19(2)13-7-5-12(6-8-13)11-15-9-4-10-21-14-16-17-18-20(14)3;;/h5-8,15H,4,9-11H2,1-3H3;2*1H
InChIKeyKWNHEGHGZNPQEH-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.39
Rot. Bonds8

About N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride

N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride (PubChem CID 17060165) has the molecular formula C14H24Cl2N6S and a molecular weight of 379.36 g/mol. Its IUPAC name is N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
PubChem CID17060165
Molecular FormulaC14H24Cl2N6S
Molecular Weight379.36 g/mol
Exact Mass378.12
IUPAC NameN,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
SMILESCN(C)c1ccc(CNCCCSc2nnnn2C)cc1.Cl.Cl
InChIInChI=1S/C14H22N6S.2ClH/c1-19(2)13-7-5-12(6-8-13)11-15-9-4-10-21-14-16-17-18-20(14)3;;/h5-8,15H,4,9-11H2,1-3H3;2*1H
InChIKeyKWNHEGHGZNPQEH-UHFFFAOYSA-N
XLogP2.39
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride?
The IUPAC name of N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride (CID 17060165) is N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride?
The canonical SMILES for N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride is CN(C)c1ccc(CNCCCSc2nnnn2C)cc1.Cl.Cl.
What is the InChIKey of N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride?
The InChIKey is KWNHEGHGZNPQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S.2ClH/c1-19(2)13-7-5-12(6-8-13)11-15-9-4-10-21-14-16-17-18-20(14)3;;/h5-8,15H,4,9-11H2,1-3H3;2*1H.
What are the key properties of N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride?
N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride has a molecular weight of 379.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride is sourced from PubChem (CID 17060165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).