1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine

C26H24N4+2 — CID 10721419

IUPAC1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2cccc(C[n+]3ccc(N)c4ccccc43)c2)c2ccccc12
InChIInChI=1S/C26H22N4/c27-23-12-14-29(25-10-3-1-8-21(23)25)17-19-6-5-7-20(16-19)18-30-15-13-24(28)22-9-2-4-11-26(22)30/h1-16,27-28H,17-18H2/p+2
InChIKeyJYYNWLHQMJGCSY-UHFFFAOYSA-P
MW392.51 g/mol
LogP3.83
Rot. Bonds4

About 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine

1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine (PubChem CID 10721419) has the molecular formula C26H24N4+2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine
PubChem CID10721419
Molecular FormulaC26H24N4+2
Molecular Weight392.51 g/mol
Exact Mass392.20
IUPAC Name1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2cccc(C[n+]3ccc(N)c4ccccc43)c2)c2ccccc12
InChIInChI=1S/C26H22N4/c27-23-12-14-29(25-10-3-1-8-21(23)25)17-19-6-5-7-20(16-19)18-30-15-13-24(28)22-9-2-4-11-26(22)30/h1-16,27-28H,17-18H2/p+2
InChIKeyJYYNWLHQMJGCSY-UHFFFAOYSA-P
XLogP3.83
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine?
The IUPAC name of 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine (CID 10721419) is 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine.
What is the SMILES notation for 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine?
The canonical SMILES for 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine is Nc1cc[n+](Cc2cccc(C[n+]3ccc(N)c4ccccc43)c2)c2ccccc12.
What is the InChIKey of 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine?
The InChIKey is JYYNWLHQMJGCSY-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H22N4/c27-23-12-14-29(25-10-3-1-8-21(23)25)17-19-6-5-7-20(16-19)18-30-15-13-24(28)22-9-2-4-11-26(22)30/h1-16,27-28H,17-18H2/p+2.
What are the key properties of 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine?
1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine has a molecular weight of 392.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 10721419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).