9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium

C24H20N+ — CID 164610701

IUPAC9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium
SMILESCCc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1
InChIInChI=1S/C24H20N/c1-3-18-12-14-19(15-13-18)16-17-20-21-8-4-6-10-23(21)25(2)24-11-7-5-9-22(20)24/h4-15H,3H2,1-2H3/q+1
InChIKeyLKGNZCJLXQQQFQ-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.78
Rot. Bonds1

About 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium

9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium (PubChem CID 164610701) has the molecular formula C24H20N+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium.

Molecular Properties

Compound Name9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium
PubChem CID164610701
Molecular FormulaC24H20N+
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium
SMILESCCc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1
InChIInChI=1S/C24H20N/c1-3-18-12-14-19(15-13-18)16-17-20-21-8-4-6-10-23(21)25(2)24-11-7-5-9-22(20)24/h4-15H,3H2,1-2H3/q+1
InChIKeyLKGNZCJLXQQQFQ-UHFFFAOYSA-N
XLogP4.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline
CID 15074025
1-ethyl-4-[(E)-2-[4-[2-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221401
5-[2-(4-ethylphenyl)ethynyl]pyrimidine
CID 44560634
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethynyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide
CID 10841976
8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 88555061
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132302
ethylcyclodecapentaene
CID 90861705

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium?
The IUPAC name of 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium (CID 164610701) is 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium.
What is the SMILES notation for 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium?
The canonical SMILES for 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium is CCc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1.
What is the InChIKey of 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium?
The InChIKey is LKGNZCJLXQQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N/c1-3-18-12-14-19(15-13-18)16-17-20-21-8-4-6-10-23(21)25(2)24-11-7-5-9-22(20)24/h4-15H,3H2,1-2H3/q+1.
What are the key properties of 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium?
9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium has a molecular weight of 322.43 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium is sourced from PubChem (CID 164610701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).