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

C33H30N4+2 — CID 10532193

IUPAC1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12
InChIInChI=1S/C33H28N4/c34-30-17-19-36(32-7-3-1-5-28(30)32)22-26-13-9-24(10-14-26)21-25-11-15-27(16-12-25)23-37-20-18-31(35)29-6-2-4-8-33(29)37/h1-20,34-35H,21-23H2/p+2
InChIKeyYEQQDIAUPMSMFF-UHFFFAOYSA-P
MW482.63 g/mol
LogP5.42
Rot. Bonds6

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

1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine (PubChem CID 10532193) has the molecular formula C33H30N4+2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine
PubChem CID10532193
Molecular FormulaC33H30N4+2
Molecular Weight482.63 g/mol
Exact Mass482.25
IUPAC Name1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12
InChIInChI=1S/C33H28N4/c34-30-17-19-36(32-7-3-1-5-28(30)32)22-26-13-9-24(10-14-26)21-25-11-15-27(16-12-25)23-37-20-18-31(35)29-6-2-4-8-33(29)37/h1-20,34-35H,21-23H2/p+2
InChIKeyYEQQDIAUPMSMFF-UHFFFAOYSA-P
XLogP5.42
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.42
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-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine?
The IUPAC name of 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine (CID 10532193) is 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine.
What is the SMILES notation for 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine?
The canonical SMILES for 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine is Nc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.
What is the InChIKey of 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine?
The InChIKey is YEQQDIAUPMSMFF-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H28N4/c34-30-17-19-36(32-7-3-1-5-28(30)32)22-26-13-9-24(10-14-26)21-25-11-15-27(16-12-25)23-37-20-18-31(35)29-6-2-4-8-33(29)37/h1-20,34-35H,21-23H2/p+2.
What are the key properties of 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine?
1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine has a molecular weight of 482.63 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 10532193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).