(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene

C19H29N2+ — CID 122208346

IUPAC(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
SMILESCc1cc(C)c(N2C=[N+](C)[C@]3(C)CC[C@H]2C3(C)C)c(C)c1
InChIInChI=1S/C19H29N2/c1-13-10-14(2)17(15(3)11-13)21-12-20(7)19(6)9-8-16(21)18(19,4)5/h10-12,16H,8-9H2,1-7H3/q+1/t16-,19+/m0/s1
InChIKeyWYBMCXMSEPVXKR-QFBILLFUSA-N
MW285.46 g/mol
LogP4.05
Rot. Bonds1

About (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene

(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene (PubChem CID 122208346) has the molecular formula C19H29N2+ and a molecular weight of 285.46 g/mol. Its IUPAC name is (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
PubChem CID122208346
Molecular FormulaC19H29N2+
Molecular Weight285.46 g/mol
Exact Mass285.23
IUPAC Name(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
SMILESCc1cc(C)c(N2C=[N+](C)[C@]3(C)CC[C@H]2C3(C)C)c(C)c1
InChIInChI=1S/C19H29N2/c1-13-10-14(2)17(15(3)11-13)21-12-20(7)19(6)9-8-16(21)18(19,4)5/h10-12,16H,8-9H2,1-7H3/q+1/t16-,19+/m0/s1
InChIKeyWYBMCXMSEPVXKR-QFBILLFUSA-N
XLogP4.05
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene (CID 122208346) is (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene is Cc1cc(C)c(N2C=[N+](C)[C@]3(C)CC[C@H]2C3(C)C)c(C)c1.
What is the InChIKey of (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
The InChIKey is WYBMCXMSEPVXKR-QFBILLFUSA-N. The full InChI is InChI=1S/C19H29N2/c1-13-10-14(2)17(15(3)11-13)21-12-20(7)19(6)9-8-16(21)18(19,4)5/h10-12,16H,8-9H2,1-7H3/q+1/t16-,19+/m0/s1.
What are the key properties of (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
(1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene has a molecular weight of 285.46 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,2,8,8-tetramethyl-4-(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 122208346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).