[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate

C18H33N3O4S — CID 18668002

IUPAC[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
SMILESCCCOS(=O)(=O)[O-].CCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C15H26N3.C3H8O4S/c1-4-11-18(2,3)15-9-10-17(12-15)14-7-5-13(16)6-8-14;1-2-3-7-8(4,5)6/h5-8,15H,4,9-12,16H2,1-3H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyBBHNLABKUZHCSO-UHFFFAOYSA-M
MW387.55 g/mol
LogP2.21
Rot. Bonds7

About [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate

[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate (PubChem CID 18668002) has the molecular formula C18H33N3O4S and a molecular weight of 387.55 g/mol. Its IUPAC name is [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate.

Molecular Properties

Compound Name[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
PubChem CID18668002
Molecular FormulaC18H33N3O4S
Molecular Weight387.55 g/mol
Exact Mass387.22
IUPAC Name[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
SMILESCCCOS(=O)(=O)[O-].CCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C15H26N3.C3H8O4S/c1-4-11-18(2,3)15-9-10-17(12-15)14-7-5-13(16)6-8-14;1-2-3-7-8(4,5)6/h5-8,15H,4,9-12,16H2,1-3H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyBBHNLABKUZHCSO-UHFFFAOYSA-M
XLogP2.21
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
[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] methanesulfonate
CID 86590479
(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride
CID 173087856
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
CID 143753052
4-(4-methylsulfonylpiperidin-1-yl)aniline
CID 152771530
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
(3S,4R)-1-(4-ethylsulfonylphenyl)-4-methylpiperidin-3-ol
CID 99790197
1-(4-propoxyphenyl)pyrrolidin-3-amine
CID 62329191

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate?
The IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate (CID 18668002) is [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate.
What is the SMILES notation for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate?
The canonical SMILES for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate is CCCOS(=O)(=O)[O-].CCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.
What is the InChIKey of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate?
The InChIKey is BBHNLABKUZHCSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26N3.C3H8O4S/c1-4-11-18(2,3)15-9-10-17(12-15)14-7-5-13(16)6-8-14;1-2-3-7-8(4,5)6/h5-8,15H,4,9-12,16H2,1-3H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate?
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate has a molecular weight of 387.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate is sourced from PubChem (CID 18668002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).