1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide

C36H55BrN2O — CID 73346361

IUPAC1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide
SMILESCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-]
InChIInChI=1S/C36H55N2O.BrH/c1-3-5-7-9-11-13-15-17-21-27-37-29-25-32(26-30-37)35-31-36(39)33-23-19-20-24-34(33)38(35)28-22-18-16-14-12-10-8-6-4-2;/h19-20,23-26,29-31H,3-18,21-22,27-28H2,1-2H3;1H/q+1;/p-1
InChIKeyVSSQXQMNJJBTSD-UHFFFAOYSA-M
MW611.75 g/mol
LogP7.02
Rot. Bonds21

About 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide

1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide (PubChem CID 73346361) has the molecular formula C36H55BrN2O and a molecular weight of 611.75 g/mol. Its IUPAC name is 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide.

Molecular Properties

Compound Name1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide
PubChem CID73346361
Molecular FormulaC36H55BrN2O
Molecular Weight611.75 g/mol
Exact Mass610.35
IUPAC Name1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide
SMILESCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-]
InChIInChI=1S/C36H55N2O.BrH/c1-3-5-7-9-11-13-15-17-21-27-37-29-25-32(26-30-37)35-31-36(39)33-23-19-20-24-34(33)38(35)28-22-18-16-14-12-10-8-6-4-2;/h19-20,23-26,29-31H,3-18,21-22,27-28H2,1-2H3;1H/q+1;/p-1
InChIKeyVSSQXQMNJJBTSD-UHFFFAOYSA-M
XLogP7.02
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one
CID 73352440
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
benzene;9-octylcarbazole
CID 175067369
9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
1-pentyl-2-phenylindole
CID 54214068
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 102530596

Frequently Asked Questions

What is the IUPAC name of 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide?
The IUPAC name of 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide (CID 73346361) is 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide.
What is the SMILES notation for 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide?
The canonical SMILES for 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide is CCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-].
What is the InChIKey of 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide?
The InChIKey is VSSQXQMNJJBTSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H55N2O.BrH/c1-3-5-7-9-11-13-15-17-21-27-37-29-25-32(26-30-37)35-31-36(39)33-23-19-20-24-34(33)38(35)28-22-18-16-14-12-10-8-6-4-2;/h19-20,23-26,29-31H,3-18,21-22,27-28H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide?
1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide has a molecular weight of 611.75 g/mol, XLogP of 7.02, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide is sourced from PubChem (CID 73346361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).