(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

C30H43N2+ — CID 176815442

IUPAC(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
SMILESCC(C)C1=[N+](C(C)C)[C@]2(C)c3ccccc3C[C@]2(C)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H43N2/c1-19(2)24-15-13-16-25(20(3)4)27(24)32-28(21(5)6)31(22(7)8)30(10)26-17-12-11-14-23(26)18-29(30,32)9/h11-17,19-22H,18H2,1-10H3/q+1/t29-,30+/m0/s1
InChIKeyQGIFGQQYIHHXOH-XZWHSSHBSA-N
MW431.69 g/mol
LogP7.46
Rot. Bonds5

About (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

(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 (PubChem CID 176815442) has the molecular formula C30H43N2+ and a molecular weight of 431.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176815442
Molecular FormulaC30H43N2+
Molecular Weight431.69 g/mol
Exact Mass431.34
IUPAC Name(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
SMILESCC(C)C1=[N+](C(C)C)[C@]2(C)c3ccccc3C[C@]2(C)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H43N2/c1-19(2)24-15-13-16-25(20(3)4)27(24)32-28(21(5)6)31(22(7)8)30(10)26-17-12-11-14-23(26)18-29(30,32)9/h11-17,19-22H,18H2,1-10H3/q+1/t29-,30+/m0/s1
InChIKeyQGIFGQQYIHHXOH-XZWHSSHBSA-N
XLogP7.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 57.46
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

(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
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
CID 170932795
(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
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidine
CID 171726440
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
CID 102596424
1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-2,4-diphenylpyrrolidine
CID 162435803
2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole
CID 175762121
3,4,4-trimethyl-8-propan-2-yl-2,3-dihydro-1H-naphthalene
CID 144627105
(7R)-9,9,9-trichloro-8-[2,6-di(propan-2-yl)phenyl]-7-[(7R)-9,9,9-trichloro-8-[2,6-di(propan-2-yl)phenyl]-8-aza-1-azonia-9-silanuidabicyclo[4.3.0]nona-1,3,5-trien-7-yl]-8-aza-1-azonia-9-silanuidabicyclo[4.3.0]nona-1,3,5-triene
CID 139184374

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1=[N+](C(C)C)[C@]2(C)c3ccccc3C[C@]2(C)N1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of (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?
The InChIKey is QGIFGQQYIHHXOH-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H43N2/c1-19(2)24-15-13-16-25(20(3)4)27(24)32-28(21(5)6)31(22(7)8)30(10)26-17-12-11-14-23(26)18-29(30,32)9/h11-17,19-22H,18H2,1-10H3/q+1/t29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.69 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176815442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).