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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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).