1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine

C34H32N4+2 — CID 102279753

IUPAC1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine
SMILESCN(C)c1cc[n+](-c2cccc(-c3cccc(-[n+]4ccc(N(C)C)c5ccccc54)c3)c2)c2ccccc12
InChIInChI=1S/C34H32N4/c1-35(2)31-19-21-37(33-17-7-5-15-29(31)33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-22-20-32(36(3)4)30-16-6-8-18-34(30)38/h5-24H,1-4H3/q+2
InChIKeyZFWYXOVLXXURGD-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.35
Rot. Bonds5

About 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine

1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine (PubChem CID 102279753) has the molecular formula C34H32N4+2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine
PubChem CID102279753
Molecular FormulaC34H32N4+2
Molecular Weight496.66 g/mol
Exact Mass496.26
IUPAC Name1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine
SMILESCN(C)c1cc[n+](-c2cccc(-c3cccc(-[n+]4ccc(N(C)C)c5ccccc54)c3)c2)c2ccccc12
InChIInChI=1S/C34H32N4/c1-35(2)31-19-21-37(33-17-7-5-15-29(31)33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-22-20-32(36(3)4)30-16-6-8-18-34(30)38/h5-24H,1-4H3/q+2
InChIKeyZFWYXOVLXXURGD-UHFFFAOYSA-N
XLogP6.35
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.35
H-Bond Donors ≤ 50
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-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine?
The IUPAC name of 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine (CID 102279753) is 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine.
What is the SMILES notation for 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine?
The canonical SMILES for 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine is CN(C)c1cc[n+](-c2cccc(-c3cccc(-[n+]4ccc(N(C)C)c5ccccc54)c3)c2)c2ccccc12.
What is the InChIKey of 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine?
The InChIKey is ZFWYXOVLXXURGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4/c1-35(2)31-19-21-37(33-17-7-5-15-29(31)33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-22-20-32(36(3)4)30-16-6-8-18-34(30)38/h5-24H,1-4H3/q+2.
What are the key properties of 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine?
1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine has a molecular weight of 496.66 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(dimethylamino)quinolin-1-ium-1-yl]phenyl]phenyl]-N,N-dimethylquinolin-1-ium-4-amine is sourced from PubChem (CID 102279753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).