1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine

C37H31N5+2 — CID 10532785

IUPAC1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccc(-c3cccc(-c4ccc(C[n+]5ccc(N)c6ccccc65)cc4)n3)cc2)c2ccccc12
InChIInChI=1S/C37H29N5/c38-32-20-22-41(36-10-3-1-6-30(32)36)24-26-12-16-28(17-13-26)34-8-5-9-35(40-34)29-18-14-27(15-19-29)25-42-23-21-33(39)31-7-2-4-11-37(31)42/h1-23,38-39H,24-25H2/p+2
InChIKeyWFVSMSPEUHDGKK-UHFFFAOYSA-P
MW545.69 g/mol
LogP6.56
Rot. Bonds6

About 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine

1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine (PubChem CID 10532785) has the molecular formula C37H31N5+2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine
PubChem CID10532785
Molecular FormulaC37H31N5+2
Molecular Weight545.69 g/mol
Exact Mass545.26
IUPAC Name1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccc(-c3cccc(-c4ccc(C[n+]5ccc(N)c6ccccc65)cc4)n3)cc2)c2ccccc12
InChIInChI=1S/C37H29N5/c38-32-20-22-41(36-10-3-1-6-30(32)36)24-26-12-16-28(17-13-26)34-8-5-9-35(40-34)29-18-14-27(15-19-29)25-42-23-21-33(39)31-7-2-4-11-37(31)42/h1-23,38-39H,24-25H2/p+2
InChIKeyWFVSMSPEUHDGKK-UHFFFAOYSA-P
XLogP6.56
TPSA72.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine?
The IUPAC name of 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine (CID 10532785) is 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine.
What is the SMILES notation for 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine?
The canonical SMILES for 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine is Nc1cc[n+](Cc2ccc(-c3cccc(-c4ccc(C[n+]5ccc(N)c6ccccc65)cc4)n3)cc2)c2ccccc12.
What is the InChIKey of 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine?
The InChIKey is WFVSMSPEUHDGKK-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H29N5/c38-32-20-22-41(36-10-3-1-6-30(32)36)24-26-12-16-28(17-13-26)34-8-5-9-35(40-34)29-18-14-27(15-19-29)25-42-23-21-33(39)31-7-2-4-11-37(31)42/h1-23,38-39H,24-25H2/p+2.
What are the key properties of 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine?
1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine has a molecular weight of 545.69 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]-2-pyridinyl]phenyl]methyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 10532785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).