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

C28H49ClN6+2 — CID 173087840

IUPACbis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
SMILESCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.CC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.Cl
InChIInChI=1S/2C14H24N3.ClH/c2*1-4-17(2,3)14-9-10-16(11-14)13-7-5-12(15)6-8-13;/h2*5-8,14H,4,9-11,15H2,1-3H3;1H/q2*+1;
InChIKeyJEEDYNGXIYDBOS-UHFFFAOYSA-N
MW505.20 g/mol
LogP4.31
Rot. Bonds6

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

bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride (PubChem CID 173087840) has the molecular formula C28H49ClN6+2 and a molecular weight of 505.20 g/mol. Its IUPAC name is bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride.

Molecular Properties

Compound Namebis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
PubChem CID173087840
Molecular FormulaC28H49ClN6+2
Molecular Weight505.20 g/mol
Exact Mass504.37
IUPAC Namebis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
SMILESCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.CC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.Cl
InChIInChI=1S/2C14H24N3.ClH/c2*1-4-17(2,3)14-9-10-16(11-14)13-7-5-12(15)6-8-13;/h2*5-8,14H,4,9-11,15H2,1-3H3;1H/q2*+1;
InChIKeyJEEDYNGXIYDBOS-UHFFFAOYSA-N
XLogP4.31
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.20
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
[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
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline
CID 129499176
1-(4-aminophenyl)-N,N-diethylpiperidin-4-amine
CID 19804348
bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 67147715
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
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]-ethyl-dimethylazanium);hydrochloride?
The IUPAC name of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride (CID 173087840) is bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride.
What is the SMILES notation for bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride?
The canonical SMILES for bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride is CC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.CC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.Cl.
What is the InChIKey of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride?
The InChIKey is JEEDYNGXIYDBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H24N3.ClH/c2*1-4-17(2,3)14-9-10-16(11-14)13-7-5-12(15)6-8-13;/h2*5-8,14H,4,9-11,15H2,1-3H3;1H/q2*+1;.
What are the key properties of bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride?
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride has a molecular weight of 505.20 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride is sourced from PubChem (CID 173087840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).