2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole

C26H28N3+ — CID 162247096

IUPAC2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole
SMILESCc1cn2c(n1)Cc1c-2cc(C)c(C)c1-c1ccc2c(C(C)C)cccc2[n+]1C
InChIInChI=1S/C26H28N3/c1-15(2)19-8-7-9-22-20(19)10-11-23(28(22)6)26-18(5)16(3)12-24-21(26)13-25-27-17(4)14-29(24)25/h7-12,14-15H,13H2,1-6H3/q+1
InChIKeyGEXKTAJOSYGXGX-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.47
Rot. Bonds2

About 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole

2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole (PubChem CID 162247096) has the molecular formula C26H28N3+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole.

Molecular Properties

Compound Name2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole
PubChem CID162247096
Molecular FormulaC26H28N3+
Molecular Weight382.53 g/mol
Exact Mass382.23
IUPAC Name2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole
SMILESCc1cn2c(n1)Cc1c-2cc(C)c(C)c1-c1ccc2c(C(C)C)cccc2[n+]1C
InChIInChI=1S/C26H28N3/c1-15(2)19-8-7-9-22-20(19)10-11-23(28(22)6)26-18(5)16(3)12-24-21(26)13-25-27-17(4)14-29(24)25/h7-12,14-15H,13H2,1-6H3/q+1
InChIKeyGEXKTAJOSYGXGX-UHFFFAOYSA-N
XLogP5.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
CID 170405656
4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium
CID 159015903
5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
CID 158354033
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-fluoren-1-yl)-4-methylimidazole
CID 159190073
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054295
1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-propan-2-ylquinolin-1-ium
CID 140920868
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
CID 160912710
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358127
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
3,15,19,20-tetramethyl-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053580

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole?
The IUPAC name of 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole (CID 162247096) is 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole.
What is the SMILES notation for 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole?
The canonical SMILES for 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole is Cc1cn2c(n1)Cc1c-2cc(C)c(C)c1-c1ccc2c(C(C)C)cccc2[n+]1C.
What is the InChIKey of 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole?
The InChIKey is GEXKTAJOSYGXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N3/c1-15(2)19-8-7-9-22-20(19)10-11-23(28(22)6)26-18(5)16(3)12-24-21(26)13-25-27-17(4)14-29(24)25/h7-12,14-15H,13H2,1-6H3/q+1.
What are the key properties of 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole?
2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole has a molecular weight of 382.53 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-5-(1-methyl-5-propan-2-ylquinolin-1-ium-2-yl)-4H-imidazo[1,2-a]indole is sourced from PubChem (CID 162247096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).