bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride

C28H49ClN6O2+2 — CID 173087851

IUPACbis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
SMILESC[N+](C)(CCO)C1CCN(c2ccc(N)cc2)C1.C[N+](C)(CCO)C1CCN(c2ccc(N)cc2)C1.Cl
InChIInChI=1S/2C14H24N3O.ClH/c2*1-17(2,9-10-18)14-7-8-16(11-14)13-5-3-12(15)4-6-13;/h2*3-6,14,18H,7-11,15H2,1-2H3;1H/q2*+1;
InChIKeyZUOWZHZKQMJTNJ-UHFFFAOYSA-N
MW537.19 g/mol
LogP2.25
Rot. Bonds8

About bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride

bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride (PubChem CID 173087851) has the molecular formula C28H49ClN6O2+2 and a molecular weight of 537.19 g/mol. Its IUPAC name is bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride.

Molecular Properties

Compound Namebis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
PubChem CID173087851
Molecular FormulaC28H49ClN6O2+2
Molecular Weight537.19 g/mol
Exact Mass536.36
IUPAC Namebis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
SMILESC[N+](C)(CCO)C1CCN(c2ccc(N)cc2)C1.C[N+](C)(CCO)C1CCN(c2ccc(N)cc2)C1.Cl
InChIInChI=1S/2C14H24N3O.ClH/c2*1-17(2,9-10-18)14-7-8-16(11-14)13-5-3-12(15)4-6-13;/h2*3-6,14,18H,7-11,15H2,1-2H3;1H/q2*+1;
InChIKeyZUOWZHZKQMJTNJ-UHFFFAOYSA-N
XLogP2.25
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.19
LogP ≤ 52.25
H-Bond Donors ≤ 54
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'}

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Related Compounds

bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
CID 18668002
(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride
CID 173087856
bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
CID 143753052
[1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-3-yl]methanol
CID 103942779
[1-[4-[(1R)-1-aminoethyl]phenyl]pyrrolidin-3-yl]methanol
CID 103942786
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414

Frequently Asked Questions

What is the IUPAC name of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride?
The IUPAC name of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride (CID 173087851) is bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride.
What is the SMILES notation for bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride?
The canonical SMILES for bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride is C[N+](C)(CCO)C1CCN(c2ccc(N)cc2)C1.C[N+](C)(CCO)C1CCN(c2ccc(N)cc2)C1.Cl.
What is the InChIKey of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride?
The InChIKey is ZUOWZHZKQMJTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H24N3O.ClH/c2*1-17(2,9-10-18)14-7-8-16(11-14)13-5-3-12(15)4-6-13;/h2*3-6,14,18H,7-11,15H2,1-2H3;1H/q2*+1;.
What are the key properties of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride?
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride has a molecular weight of 537.19 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride is sourced from PubChem (CID 173087851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).