[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane

C20H39ClN3S+ — CID 143753052

IUPAC[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
SMILESCCl.Cc1cc(N2CCC([N+](C)(C)CCCS(C)(C)C)C2)ccc1N
InChIInChI=1S/C19H36N3S.CH3Cl/c1-16-14-17(8-9-19(16)20)21-11-10-18(15-21)22(2,3)12-7-13-23(4,5)6;1-2/h8-9,14,18H,7,10-13,15,20H2,1-6H3;1H3/q+1;
InChIKeyFSUFGRVIGLNBFZ-UHFFFAOYSA-N
MW389.07 g/mol
LogP4.17
Rot. Bonds6

About [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane

[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane (PubChem CID 143753052) has the molecular formula C20H39ClN3S+ and a molecular weight of 389.07 g/mol. Its IUPAC name is [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane.

Molecular Properties

Compound Name[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
PubChem CID143753052
Molecular FormulaC20H39ClN3S+
Molecular Weight389.07 g/mol
Exact Mass388.25
IUPAC Name[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
SMILESCCl.Cc1cc(N2CCC([N+](C)(C)CCCS(C)(C)C)C2)ccc1N
InChIInChI=1S/C19H36N3S.CH3Cl/c1-16-14-17(8-9-19(16)20)21-11-10-18(15-21)22(2,3)12-7-13-23(4,5)6;1-2/h8-9,14,18H,7,10-13,15,20H2,1-6H3;1H3/q+1;
InChIKeyFSUFGRVIGLNBFZ-UHFFFAOYSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
CID 68975851
1-(4-amino-3-methylphenyl)piperidin-3-ol
CID 43502899
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide
CID 158171033
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
CID 59401888
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
CID 23132187

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane?
The IUPAC name of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane (CID 143753052) is [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane.
What is the SMILES notation for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane?
The canonical SMILES for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane is CCl.Cc1cc(N2CCC([N+](C)(C)CCCS(C)(C)C)C2)ccc1N.
What is the InChIKey of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane?
The InChIKey is FSUFGRVIGLNBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N3S.CH3Cl/c1-16-14-17(8-9-19(16)20)21-11-10-18(15-21)22(2,3)12-7-13-23(4,5)6;1-2/h8-9,14,18H,7,10-13,15,20H2,1-6H3;1H3/q+1;.
What are the key properties of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane?
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane has a molecular weight of 389.07 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane is sourced from PubChem (CID 143753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).