6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium

C18H16NS+ — CID 58435128

IUPAC6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3C)s1
InChIInChI=1S/C18H16NS/c1-12-6-9-18(20-12)14-7-8-15-13(2)19-10-4-3-5-17(19)16(15)11-14/h3-11,13H,1-2H3/q+1
InChIKeyKANKQUWFISIEAO-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.60
Rot. Bonds1

About 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium

6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 58435128) has the molecular formula C18H16NS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID58435128
Molecular FormulaC18H16NS+
Molecular Weight278.40 g/mol
Exact Mass278.10
IUPAC Name6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3C)s1
InChIInChI=1S/C18H16NS/c1-12-6-9-18(20-12)14-7-8-15-13(2)19-10-4-3-5-17(19)16(15)11-14/h3-11,13H,1-2H3/q+1
InChIKeyKANKQUWFISIEAO-UHFFFAOYSA-N
XLogP4.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194
6-methyl-8-(6H-pyrido[2,1-a]isoindol-5-ium-8-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 59087655
4-N-[4-(5-methylthiophen-2-yl)phenyl]-4-N-[4-[4-[4-(5-methylthiophen-2-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59469925
2-(4-chlorophenyl)-5-methylthiophene
CID 13356220
2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
CID 58411173
4-(5-methylthiophen-2-yl)benzene-1,2-diol
CID 25130840
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894
3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 59725414
2-methyl-5-[4-[2-[4-[2-[4-(5-methylthiophen-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]thiophene
CID 76573319
[3-(5-methylthiophen-2-yl)phenyl]methanol
CID 164647445
9-[3,5-di(carbazol-9-yl)phenyl]-3,6-bis(5-methylthiophen-2-yl)carbazole
CID 58960696
2-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]thiophene
CID 122547721

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 58435128) is 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium is Cc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3C)s1.
What is the InChIKey of 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is KANKQUWFISIEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NS/c1-12-6-9-18(20-12)14-7-8-15-13(2)19-10-4-3-5-17(19)16(15)11-14/h3-11,13H,1-2H3/q+1.
What are the key properties of 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium?
6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 278.40 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 58435128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).