(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium

C28H39N2+ — CID 176815366

IUPAC(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium
SMILESCc1cc(C)c(C)c(N2C(C(C)C)=[N+](C(C)C)[C@]3(C)Cc4ccccc4[C@]23C)c1C
InChIInChI=1S/C28H39N2/c1-17(2)26-29(18(3)4)27(9)16-23-13-11-12-14-24(23)28(27,10)30(26)25-21(7)19(5)15-20(6)22(25)8/h11-15,17-18H,16H2,1-10H3/q+1/t27-,28+/m1/s1
InChIKeyZVLPEECMKSKCPX-IZLXSDGUSA-N
MW403.63 g/mol
LogP6.45
Rot. Bonds3

About (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium

(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium (PubChem CID 176815366) has the molecular formula C28H39N2+ and a molecular weight of 403.63 g/mol. Its IUPAC name is (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium.

Molecular Properties

Compound Name(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium
PubChem CID176815366
Molecular FormulaC28H39N2+
Molecular Weight403.63 g/mol
Exact Mass403.31
IUPAC Name(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium
SMILESCc1cc(C)c(C)c(N2C(C(C)C)=[N+](C(C)C)[C@]3(C)Cc4ccccc4[C@]23C)c1C
InChIInChI=1S/C28H39N2/c1-17(2)26-29(18(3)4)27(9)16-23-13-11-12-14-24(23)28(27,10)30(26)25-21(7)19(5)15-20(6)22(25)8/h11-15,17-18H,16H2,1-10H3/q+1/t27-,28+/m1/s1
InChIKeyZVLPEECMKSKCPX-IZLXSDGUSA-N
XLogP6.45
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 56.45
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

(3aS,8bR)-3-[2,6-di(propan-2-yl)phenyl]-3a,8b-dimethyl-1,2-di(propan-2-yl)-4H-indeno[1,2-d]imidazol-1-ium
CID 176815442
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
CID 170932795
1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,7'-bicyclo[4.2.0]octa-1,3,5-triene]
CID 22020009
(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium
CID 170933905
(1R,2R)-2-ethyl-1,2-dimethyl-3H-inden-1-amine;hydrochloride
CID 67389496
(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium
CID 176815413
6,6,8,8-tetramethyl-7,9-dihydro-5H-benzo[7]annulene
CID 23270637
7-methyl-7-(trifluoromethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 178118507
7-ethenyl-7-methylbicyclo[4.2.0]octa-1,3,5-triene
CID 2753008
2,2-difluoro-7-methyl-1-(sulfinatoamino)-3H-indole
CID 151273939
3-(1,2,2-trimethyl-3H-inden-1-yl)imidazole-4-carboxylic acid
CID 154164416
1,2-dimethyl-2-(2-methylphenyl)pyridine
CID 90138424

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium?
The IUPAC name of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium (CID 176815366) is (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium.
What is the SMILES notation for (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium?
The canonical SMILES for (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium is Cc1cc(C)c(C)c(N2C(C(C)C)=[N+](C(C)C)[C@]3(C)Cc4ccccc4[C@]23C)c1C.
What is the InChIKey of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium?
The InChIKey is ZVLPEECMKSKCPX-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H39N2/c1-17(2)26-29(18(3)4)27(9)16-23-13-11-12-14-24(23)28(27,10)30(26)25-21(7)19(5)15-20(6)22(25)8/h11-15,17-18H,16H2,1-10H3/q+1/t27-,28+/m1/s1.
What are the key properties of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium?
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium has a molecular weight of 403.63 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium is sourced from PubChem (CID 176815366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).