1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine

C44H36N4+2 — CID 11228088

IUPAC1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine
SMILESc1ccc(Nc2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)c4)c3)c3ccccc23)cc1
InChIInChI=1S/C44H34N4/c1-3-17-37(18-4-1)45-41-25-27-47(43-23-9-7-21-39(41)43)31-33-13-11-15-35(29-33)36-16-12-14-34(30-36)32-48-28-26-42(40-22-8-10-24-44(40)48)46-38-19-5-2-6-20-38/h1-30H,31-32H2/p+2
InChIKeyXOAAMZVUDAIKSM-UHFFFAOYSA-P
MW620.80 g/mol
LogP9.82
Rot. Bonds9

About 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine

1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine (PubChem CID 11228088) has the molecular formula C44H36N4+2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine
PubChem CID11228088
Molecular FormulaC44H36N4+2
Molecular Weight620.80 g/mol
Exact Mass620.29
IUPAC Name1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine
SMILESc1ccc(Nc2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)c4)c3)c3ccccc23)cc1
InChIInChI=1S/C44H34N4/c1-3-17-37(18-4-1)45-41-25-27-47(43-23-9-7-21-39(41)43)31-33-13-11-15-35(29-33)36-16-12-14-34(30-36)32-48-28-26-42(40-22-8-10-24-44(40)48)46-38-19-5-2-6-20-38/h1-30H,31-32H2/p+2
InChIKeyXOAAMZVUDAIKSM-UHFFFAOYSA-P
XLogP9.82
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 59.82
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-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine?
The IUPAC name of 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine (CID 11228088) is 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine.
What is the SMILES notation for 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine?
The canonical SMILES for 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine is c1ccc(Nc2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)c4)c3)c3ccccc23)cc1.
What is the InChIKey of 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine?
The InChIKey is XOAAMZVUDAIKSM-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H34N4/c1-3-17-37(18-4-1)45-41-25-27-47(43-23-9-7-21-39(41)43)31-33-13-11-15-35(29-33)36-16-12-14-34(30-36)32-48-28-26-42(40-22-8-10-24-44(40)48)46-38-19-5-2-6-20-38/h1-30H,31-32H2/p+2.
What are the key properties of 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine?
1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine has a molecular weight of 620.80 g/mol, XLogP of 9.82, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine is sourced from PubChem (CID 11228088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).