2-anthracen-9-yl-1-methylquinolin-1-ium bromide

C24H18BrN — CID 141313919

IUPAC2-anthracen-9-yl-1-methylquinolin-1-ium bromide
SMILESC[n+]1c(-c2c3ccccc3cc3ccccc23)ccc2ccccc21.[Br-]
InChIInChI=1S/C24H18N.BrH/c1-25-22-13-7-4-8-17(22)14-15-23(25)24-20-11-5-2-9-18(20)16-19-10-3-6-12-21(19)24;/h2-16H,1H3;1H/q+1;/p-1
InChIKeyBSEFVCSSNXPFLF-UHFFFAOYSA-M
MW400.32 g/mol
LogP2.64
Rot. Bonds1

About 2-anthracen-9-yl-1-methylquinolin-1-ium bromide

2-anthracen-9-yl-1-methylquinolin-1-ium bromide (PubChem CID 141313919) has the molecular formula C24H18BrN and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-anthracen-9-yl-1-methylquinolin-1-ium bromide.

Molecular Properties

Compound Name2-anthracen-9-yl-1-methylquinolin-1-ium bromide
PubChem CID141313919
Molecular FormulaC24H18BrN
Molecular Weight400.32 g/mol
Exact Mass399.06
IUPAC Name2-anthracen-9-yl-1-methylquinolin-1-ium bromide
SMILESC[n+]1c(-c2c3ccccc3cc3ccccc23)ccc2ccccc21.[Br-]
InChIInChI=1S/C24H18N.BrH/c1-25-22-13-7-4-8-17(22)14-15-23(25)24-20-11-5-2-9-18(20)16-19-10-3-6-12-21(19)24;/h2-16H,1H3;1H/q+1;/p-1
InChIKeyBSEFVCSSNXPFLF-UHFFFAOYSA-M
XLogP2.64
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
CID 10347827
7-methyl-3-(1-methylquinolin-1-ium-2-yl)quinoline
CID 58695134
1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
CID 166054527
2-[2,6-bis(4-chlorophenyl)-4-phenylphenyl]-1-methylquinolin-1-ium perchlorate
CID 10031768
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147549881
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
CID 145473308
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
CID 170405693
1-methyl-2-(2,9,9-trimethylfluoren-1-yl)quinolin-1-ium
CID 164787286

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-1-methylquinolin-1-ium bromide?
The IUPAC name of 2-anthracen-9-yl-1-methylquinolin-1-ium bromide (CID 141313919) is 2-anthracen-9-yl-1-methylquinolin-1-ium bromide.
What is the SMILES notation for 2-anthracen-9-yl-1-methylquinolin-1-ium bromide?
The canonical SMILES for 2-anthracen-9-yl-1-methylquinolin-1-ium bromide is C[n+]1c(-c2c3ccccc3cc3ccccc23)ccc2ccccc21.[Br-].
What is the InChIKey of 2-anthracen-9-yl-1-methylquinolin-1-ium bromide?
The InChIKey is BSEFVCSSNXPFLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18N.BrH/c1-25-22-13-7-4-8-17(22)14-15-23(25)24-20-11-5-2-9-18(20)16-19-10-3-6-12-21(19)24;/h2-16H,1H3;1H/q+1;/p-1.
What are the key properties of 2-anthracen-9-yl-1-methylquinolin-1-ium bromide?
2-anthracen-9-yl-1-methylquinolin-1-ium bromide has a molecular weight of 400.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-1-methylquinolin-1-ium bromide is sourced from PubChem (CID 141313919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).