6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium

C32H30NO+ — CID 155766408

IUPAC6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium
SMILESCCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3c(ccc[n+]3C)c2)cc1
InChIInChI=1S/C32H30NO/c1-3-4-5-10-24-34-30-20-17-26(18-21-30)12-6-7-13-27-14-8-9-16-31(27)28-19-22-32-29(25-28)15-11-23-33(32)2/h8-9,11,14-23,25H,3-5,10,24H2,1-2H3/q+1
InChIKeyUKDXPUTXELTBOT-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.69
Rot. Bonds7

About 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium

6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium (PubChem CID 155766408) has the molecular formula C32H30NO+ and a molecular weight of 444.60 g/mol. Its IUPAC name is 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium
PubChem CID155766408
Molecular FormulaC32H30NO+
Molecular Weight444.60 g/mol
Exact Mass444.23
IUPAC Name6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium
SMILESCCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3c(ccc[n+]3C)c2)cc1
InChIInChI=1S/C32H30NO/c1-3-4-5-10-24-34-30-20-17-26(18-21-30)12-6-7-13-27-14-8-9-16-31(27)28-19-22-32-29(25-28)15-11-23-33(32)2/h8-9,11,14-23,25H,3-5,10,24H2,1-2H3/q+1
InChIKeyUKDXPUTXELTBOT-UHFFFAOYSA-N
XLogP6.69
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium with MolForge

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Related Compounds

7-Benzyloxyquinoline
CID 3035604
1-Benzyl-6-methoxy-4-methylquinolinium chloride
CID 2834440
US10155760, Example 74
CID 91938067
3-[3-(4-Methoxybenzyl)naphthalen-2-yl]pyridine
CID 25130848
{2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-ethyl}-quinolin-4-yl-amine; Oxalic acid
CID 11003651
4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
3-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865643
Methyl 2-(4-((8-(3-methoxyphenyl)quinolin-6-yl)methoxy)phenyl)acetate
CID 49866268
1-Ethyl-2-(4-methoxystyryl)quinolin-1-ium iodide
CID 14889101
4-(4-Phenoxybutoxy)quinoline
CID 42631043
Methyl 3-phenyl-7-isoquinolinyl ether
CID 1235204
3-(4-Methoxyphenyl)isoquinoline
CID 2752930

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium?
The IUPAC name of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium (CID 155766408) is 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium is CCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3c(ccc[n+]3C)c2)cc1.
What is the InChIKey of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium?
The InChIKey is UKDXPUTXELTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30NO/c1-3-4-5-10-24-34-30-20-17-26(18-21-30)12-6-7-13-27-14-8-9-16-31(27)28-19-22-32-29(25-28)15-11-23-33(32)2/h8-9,11,14-23,25H,3-5,10,24H2,1-2H3/q+1.
What are the key properties of 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium?
6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium has a molecular weight of 444.60 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 155766408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).