2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium

C22H22N+ — CID 143814703

IUPAC2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC(C)Cc1cc[n+]2c(c1)-c1cc(-c3ccccc3)ccc1C2
InChIInChI=1S/C22H22N/c1-16(2)12-17-10-11-23-15-20-9-8-19(14-21(20)22(23)13-17)18-6-4-3-5-7-18/h3-11,13-14,16H,12,15H2,1-2H3/q+1
InChIKeyBQMHSSBRQAVTJV-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.87
Rot. Bonds3

About 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium

2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 143814703) has the molecular formula C22H22N+ and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID143814703
Molecular FormulaC22H22N+
Molecular Weight300.43 g/mol
Exact Mass300.17
IUPAC Name2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC(C)Cc1cc[n+]2c(c1)-c1cc(-c3ccccc3)ccc1C2
InChIInChI=1S/C22H22N/c1-16(2)12-17-10-11-23-15-20-9-8-19(14-21(20)22(23)13-17)18-6-4-3-5-7-18/h3-11,13-14,16H,12,15H2,1-2H3/q+1
InChIKeyBQMHSSBRQAVTJV-UHFFFAOYSA-N
XLogP4.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

11-phenyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761336
8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 143096562
15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
CID 123738720
10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 123198158
4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile
CID 123154447
ethane;2-methylpropylbenzene
CID 162200929
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
1-(2-methylpropyl)-4-(3-phenylphenoxy)benzene
CID 90895465
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
2-methoxy-6-[3-(2-methylpropyl)phenyl]naphthalene
CID 173309797
(3E)-5-phenyl-3-(6-phenyl-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 101427636
2-(4-methylphenyl)-4-phenyl-1-propan-2-ylbenzene
CID 163504482

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium (CID 143814703) is 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium is CC(C)Cc1cc[n+]2c(c1)-c1cc(-c3ccccc3)ccc1C2.
What is the InChIKey of 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is BQMHSSBRQAVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N/c1-16(2)12-17-10-11-23-15-20-9-8-19(14-21(20)22(23)13-17)18-6-4-3-5-7-18/h3-11,13-14,16H,12,15H2,1-2H3/q+1.
What are the key properties of 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 300.43 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 143814703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).