N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine

C21H21BrN3+ — CID 135785211

IUPACN-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine
SMILESBrc1ccc(/N=C/c2cc3ccccc3[nH+]c2N2CCCCC2)cc1
InChIInChI=1S/C21H20BrN3/c22-18-8-10-19(11-9-18)23-15-17-14-16-6-2-3-7-20(16)24-21(17)25-12-4-1-5-13-25/h2-3,6-11,14-15H,1,4-5,12-13H2/p+1/b23-15+
InChIKeyLGFPOJUJUHJCBZ-HZHRSRAPSA-O
MW395.32 g/mol
LogP5.16
Rot. Bonds3

About N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine

N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine (PubChem CID 135785211) has the molecular formula C21H21BrN3+ and a molecular weight of 395.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine
PubChem CID135785211
Molecular FormulaC21H21BrN3+
Molecular Weight395.32 g/mol
Exact Mass394.09
IUPAC NameN-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine
SMILESBrc1ccc(/N=C/c2cc3ccccc3[nH+]c2N2CCCCC2)cc1
InChIInChI=1S/C21H20BrN3/c22-18-8-10-19(11-9-18)23-15-17-14-16-6-2-3-7-20(16)24-21(17)25-12-4-1-5-13-25/h2-3,6-11,14-15H,1,4-5,12-13H2/p+1/b23-15+
InChIKeyLGFPOJUJUHJCBZ-HZHRSRAPSA-O
XLogP5.16
TPSA29.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.32
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-piperidin-1-ylquinolin-1-ium-3-yl)methylidene]hydroxylamine
CID 135743752
N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-3-yl)methanimine
CID 2404385
N-(4-bromophenyl)-1-piperidin-1-ylmethanimine
CID 523901
N-(4-bromophenyl)-1-pyren-4-ylmethanimine
CID 86256173
6-methyl-2-piperidin-1-ylquinolin-1-ium-3-carbaldehyde
CID 7460194
N-(4-bromophenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
CID 126089759
N-(3-bromophenyl)-1-piperidin-1-ylmethanimine
CID 523894
2-[(2-piperidin-1-ylphenyl)iminomethyl]phenol
CID 2356386
N-(4-chlorophenyl)-1-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]methanimine
CID 139234635
1-(4-bromophenyl)-N-[4-(1,3-dihydroisoindol-2-yl)phenyl]methanimine
CID 94831928
4-methoxy-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenol
CID 135774295
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
CID 23829242

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine?
The IUPAC name of N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine (CID 135785211) is N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine.
What is the SMILES notation for N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine?
The canonical SMILES for N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine is Brc1ccc(/N=C/c2cc3ccccc3[nH+]c2N2CCCCC2)cc1.
What is the InChIKey of N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine?
The InChIKey is LGFPOJUJUHJCBZ-HZHRSRAPSA-O. The full InChI is InChI=1S/C21H20BrN3/c22-18-8-10-19(11-9-18)23-15-17-14-16-6-2-3-7-20(16)24-21(17)25-12-4-1-5-13-25/h2-3,6-11,14-15H,1,4-5,12-13H2/p+1/b23-15+.
What are the key properties of N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine?
N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine has a molecular weight of 395.32 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-1-ium-3-yl)methanimine is sourced from PubChem (CID 135785211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).