5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]

C22H33N2+ — CID 162296893

IUPAC5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]
SMILES[2H]C1([2H])C(C)(C)N(c2ccccc2C)C(C)[N+]12C1CC3CC(C1)CC2C3
InChIInChI=1S/C22H33N2/c1-15-7-5-6-8-21(15)23-16(2)24(14-22(23,3)4)19-10-17-9-18(12-19)13-20(24)11-17/h5-8,16-20H,9-14H2,1-4H3/q+1/i14D2
InChIKeyKBJVMOVXLQTWJP-FNHLFAINSA-N
MW327.53 g/mol
LogP4.72
Rot. Bonds1

About 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]

5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane] (PubChem CID 162296893) has the molecular formula C22H33N2+ and a molecular weight of 327.53 g/mol. Its IUPAC name is 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane].

Molecular Properties

Compound Name5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]
PubChem CID162296893
Molecular FormulaC22H33N2+
Molecular Weight327.53 g/mol
Exact Mass327.28
IUPAC Name5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]
SMILES[2H]C1([2H])C(C)(C)N(c2ccccc2C)C(C)[N+]12C1CC3CC(C1)CC2C3
InChIInChI=1S/C22H33N2/c1-15-7-5-6-8-21(15)23-16(2)24(14-22(23,3)4)19-10-17-9-18(12-19)13-20(24)11-17/h5-8,16-20H,9-14H2,1-4H3/q+1/i14D2
InChIKeyKBJVMOVXLQTWJP-FNHLFAINSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane] with MolForge

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Related Compounds

(3S)-3,4,4-trimethyl-1-(2-methylphenyl)-2,3-dihydroquinoline
CID 155394598
(4S)-2-deuterio-1,4,5-trimethyl-3-(2-methylphenyl)imidazolidine
CID 162706210
(10S)-8,10-dimethyl-9-(2-methylphenyl)-1,9-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 137454483
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane];1,3,3-trimethyl-2-(2-methylphenyl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-indole;2',2',5'-trimethyl-1'-(2-methylphenyl)spiro[adamantane-2,4'-pyrrolidine]
CID 162296974
3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]
CID 162295947
2,2-dimethyl-1-(2-methylphenyl)piperidin-4-amine
CID 117020100
2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,5'-tetracyclo[7.3.1.04,11.06,11]tridecane]
CID 162297013
2,2-bis(2-methylphenyl)adamantane
CID 173019574
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
1-(2,6-dimethylphenyl)-2,2,5-trimethyl-4-phenylpyrrolidine
CID 158907970
2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,2'-adamantane];2-methyl-1-(2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane];1,3,3-trimethyl-2-(2-methylphenyl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-indole;2',2',5'-trimethyl-1'-(2-methylphenyl)spiro[adamantane-2,4'-pyrrolidine]
CID 162296973

Frequently Asked Questions

What is the IUPAC name of 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]?
The IUPAC name of 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane] (CID 162296893) is 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane].
What is the SMILES notation for 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]?
The canonical SMILES for 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane] is [2H]C1([2H])C(C)(C)N(c2ccccc2C)C(C)[N+]12C1CC3CC(C1)CC2C3.
What is the InChIKey of 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]?
The InChIKey is KBJVMOVXLQTWJP-FNHLFAINSA-N. The full InChI is InChI=1S/C22H33N2/c1-15-7-5-6-8-21(15)23-16(2)24(14-22(23,3)4)19-10-17-9-18(12-19)13-20(24)11-17/h5-8,16-20H,9-14H2,1-4H3/q+1/i14D2.
What are the key properties of 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]?
5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane] has a molecular weight of 327.53 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane] is sourced from PubChem (CID 162296893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).