4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole

C29H30N3+ — CID 159928089

IUPAC4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
SMILESCC(C)c1cc(C(C)C)c2c(c1-n1cc[n+]3c1-c1ccccc1C3)c1ccccc1n2C
InChIInChI=1S/C29H30N3/c1-18(2)23-16-24(19(3)4)28(26-22-12-8-9-13-25(22)30(5)27(23)26)32-15-14-31-17-20-10-6-7-11-21(20)29(31)32/h6-16,18-19H,17H2,1-5H3/q+1
InChIKeyMCHVYGYSCHOAJV-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.69
Rot. Bonds3

About 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole

4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole (PubChem CID 159928089) has the molecular formula C29H30N3+ and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole.

Molecular Properties

Compound Name4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
PubChem CID159928089
Molecular FormulaC29H30N3+
Molecular Weight420.58 g/mol
Exact Mass420.24
IUPAC Name4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
SMILESCC(C)c1cc(C(C)C)c2c(c1-n1cc[n+]3c1-c1ccccc1C3)c1ccccc1n2C
InChIInChI=1S/C29H30N3/c1-18(2)23-16-24(19(3)4)28(26-22-12-8-9-13-25(22)30(5)27(23)26)32-15-14-31-17-20-10-6-7-11-21(20)29(31)32/h6-16,18-19H,17H2,1-5H3/q+1
InChIKeyMCHVYGYSCHOAJV-UHFFFAOYSA-N
XLogP6.69
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 157249420
7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 158101859
1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 58113536
1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 158108447
9-methyl-4-(2-phenylbenzimidazol-1-yl)-1,3-di(propan-2-yl)carbazole
CID 58400928
9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole
CID 58113484
3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 161066329
1-[2,6-bis(2-methylpropyl)-3,5-diphenylphenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,6-bis(2-methylpropyl)-3-phenylphenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[3,5-diphenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[3-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium
CID 157192206
5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
CID 123301544
7-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-25-[2,6-di(propan-2-yl)phenyl]-2-methylidene-7,25-diaza-4,28-diazoniahexacyclo[15.11.0.04,8.09,14.018,23.024,28]octacosa-4(8),5,9,11,13,18,20,22,24(28),26-decaene
CID 170034910
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587
7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-dimethyl-5H-indeno[1,2-c]pyridine
CID 159233577

Frequently Asked Questions

What is the IUPAC name of 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole?
The IUPAC name of 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole (CID 159928089) is 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole.
What is the SMILES notation for 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole?
The canonical SMILES for 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole is CC(C)c1cc(C(C)C)c2c(c1-n1cc[n+]3c1-c1ccccc1C3)c1ccccc1n2C.
What is the InChIKey of 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole?
The InChIKey is MCHVYGYSCHOAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3/c1-18(2)23-16-24(19(3)4)28(26-22-12-8-9-13-25(22)30(5)27(23)26)32-15-14-31-17-20-10-6-7-11-21(20)29(31)32/h6-16,18-19H,17H2,1-5H3/q+1.
What are the key properties of 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole?
4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole has a molecular weight of 420.58 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole is sourced from PubChem (CID 159928089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).