5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]

C37H39N6+ — CID 123842440

IUPAC5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]
SMILESCCC1(CC)CC2(c3ccccc3-c3n(-c4c(C)cc(C)cc4C)cc[n+]31)c1ccccc1N1c3ncncc3N(C)C12
InChIInChI=1S/C37H39N6/c1-7-36(8-2)22-37(29-15-11-12-16-30(29)43-33-31(21-38-23-39-33)40(6)35(37)43)28-14-10-9-13-27(28)34-41(17-18-42(34)36)32-25(4)19-24(3)20-26(32)5/h9-21,23,35H,7-8,22H2,1-6H3/q+1
InChIKeyAQUACNUDJPPRIP-UHFFFAOYSA-N
MW567.76 g/mol
LogP7.28
Rot. Bonds3

About 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]

5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium] (PubChem CID 123842440) has the molecular formula C37H39N6+ and a molecular weight of 567.76 g/mol. Its IUPAC name is 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium].

Molecular Properties

Compound Name5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]
PubChem CID123842440
Molecular FormulaC37H39N6+
Molecular Weight567.76 g/mol
Exact Mass567.32
IUPAC Name5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]
SMILESCCC1(CC)CC2(c3ccccc3-c3n(-c4c(C)cc(C)cc4C)cc[n+]31)c1ccccc1N1c3ncncc3N(C)C12
InChIInChI=1S/C37H39N6/c1-7-36(8-2)22-37(29-15-11-12-16-30(29)43-33-31(21-38-23-39-33)40(6)35(37)43)28-14-10-9-13-27(28)34-41(17-18-42(34)36)32-25(4)19-24(3)20-26(32)5/h9-21,23,35H,7-8,22H2,1-6H3/q+1
InChIKeyAQUACNUDJPPRIP-UHFFFAOYSA-N
XLogP7.28
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine
CID 16730517
7-Ethyl-4-(imidazol-1-ylmethyl)-2-phenylpyrrolo[2,3-h]quinoline
CID 72703685
6-(3-benzyl-1,3-dimethylindolin-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 131964761
2-Butyl-1-(1-naphthalen-1-ylethyl)imidazo[4,5-c]quinoline
CID 177653058
3-(2,4-Dimethylphenyl)-2-phenyl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium
CID 4287464
1-(2-Fluorophenyl)-8-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-c]quinoline
CID 11189392
(1S)-5-(2,6-dimethylphenyl)-19,21-difluoro-12,12-dimethyl-4,6,20-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914159
3-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
CID 68357639
4-[2-(4-fluorophenyl)-5-[(5-methylindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 71137558
N-(2,6-dimethyl-4-phenylphenyl)-6-fluoro-N-(6-fluoroimidazo[2,1-a]isoquinolin-2-yl)imidazo[2,1-a]isoquinolin-2-amine
CID 71181354
8-fluoro-N-(8-fluoroimidazo[2,1-a]isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)imidazo[2,1-a]isoquinolin-2-amine
CID 71181355
7-fluoro-2-[2-(8-fluoro-4-methylquinazolin-2-yl)ethyl]-5H-imidazo[2,1-a]isoindole
CID 71515456

Frequently Asked Questions

What is the IUPAC name of 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]?
The IUPAC name of 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium] (CID 123842440) is 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium].
What is the SMILES notation for 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]?
The canonical SMILES for 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium] is CCC1(CC)CC2(c3ccccc3-c3n(-c4c(C)cc(C)cc4C)cc[n+]31)c1ccccc1N1c3ncncc3N(C)C12.
What is the InChIKey of 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]?
The InChIKey is AQUACNUDJPPRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N6/c1-7-36(8-2)22-37(29-15-11-12-16-30(29)43-33-31(21-38-23-39-33)40(6)35(37)43)28-14-10-9-13-27(28)34-41(17-18-42(34)36)32-25(4)19-24(3)20-26(32)5/h9-21,23,35H,7-8,22H2,1-6H3/q+1.
What are the key properties of 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]?
5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium] has a molecular weight of 567.76 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium] is sourced from PubChem (CID 123842440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).