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

C19H36N3S+ — CID 143753053

IUPAC[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
SMILESCc1cc(N2CCC([N+](C)(C)CCCS(C)(C)C)C2)ccc1N
InChIInChI=1S/C19H36N3S/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/h8-9,14,18H,7,10-13,15,20H2,1-6H3/q+1
InChIKeyIONOVUWEACVNHX-UHFFFAOYSA-N
MW338.59 g/mol
LogP3.32
Rot. Bonds6

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

[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium (PubChem CID 143753053) has the molecular formula C19H36N3S+ and a molecular weight of 338.59 g/mol. Its IUPAC name is [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium.

Molecular Properties

Compound Name[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
PubChem CID143753053
Molecular FormulaC19H36N3S+
Molecular Weight338.59 g/mol
Exact Mass338.26
IUPAC Name[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
SMILESCc1cc(N2CCC([N+](C)(C)CCCS(C)(C)C)C2)ccc1N
InChIInChI=1S/C19H36N3S/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/h8-9,14,18H,7,10-13,15,20H2,1-6H3/q+1
InChIKeyIONOVUWEACVNHX-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 53.32
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': '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;chloromethane
CID 143753052
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
4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
CID 68975851
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
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?
The IUPAC name of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium (CID 143753053) is [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium.
What is the SMILES notation for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium?
The canonical SMILES for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium is 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?
The InChIKey is IONOVUWEACVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N3S/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/h8-9,14,18H,7,10-13,15,20H2,1-6H3/q+1.
What are the key properties of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium?
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium has a molecular weight of 338.59 g/mol, XLogP of 3.32, 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 is sourced from PubChem (CID 143753053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).