1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide

C29H46N2O2 — CID 139666094

IUPAC1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide
SMILESC[N+]1(Cc2ccccc2)CCCCC1.C[N+]12CCC(CCCc3cccc(c3)C1)CC2.[OH-].[OH-]
InChIInChI=1S/C16H24N.C13H20N.2H2O/c1-17-10-8-14(9-11-17)4-2-5-15-6-3-7-16(12-15)13-17;1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;;/h3,6-7,12,14H,2,4-5,8-11,13H2,1H3;2,4-5,8-9H,3,6-7,10-12H2,1H3;2*1H2/q2*+1;;/p-2
InChIKeyMWMMEAMBLVCORU-UHFFFAOYSA-L
MW454.70 g/mol
LogP5.84
Rot. Bonds2

About 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide

1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide (PubChem CID 139666094) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide.

Molecular Properties

Compound Name1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide
PubChem CID139666094
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide
SMILESC[N+]1(Cc2ccccc2)CCCCC1.C[N+]12CCC(CCCc3cccc(c3)C1)CC2.[OH-].[OH-]
InChIInChI=1S/C16H24N.C13H20N.2H2O/c1-17-10-8-14(9-11-17)4-2-5-15-6-3-7-16(12-15)13-17;1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;;/h3,6-7,12,14H,2,4-5,8-11,13H2,1H3;2,4-5,8-9H,3,6-7,10-12H2,1H3;2*1H2/q2*+1;;/p-2
InChIKeyMWMMEAMBLVCORU-UHFFFAOYSA-L
XLogP5.84
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
CID 166930456
1-[(4-ethenylphenyl)methyl]-1-methylpiperidin-1-ium chloride
CID 172752789
1,1-dibenzylazepan-1-ium
CID 21458884
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
5-benzyl-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-ium
CID 3540093
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium
CID 147280969

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide?
The IUPAC name of 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide (CID 139666094) is 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide.
What is the SMILES notation for 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide?
The canonical SMILES for 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide is C[N+]1(Cc2ccccc2)CCCCC1.C[N+]12CCC(CCCc3cccc(c3)C1)CC2.[OH-].[OH-].
What is the InChIKey of 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide?
The InChIKey is MWMMEAMBLVCORU-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H24N.C13H20N.2H2O/c1-17-10-8-14(9-11-17)4-2-5-15-6-3-7-16(12-15)13-17;1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;;/h3,6-7,12,14H,2,4-5,8-11,13H2,1H3;2,4-5,8-9H,3,6-7,10-12H2,1H3;2*1H2/q2*+1;;/p-2.
What are the key properties of 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide?
1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide has a molecular weight of 454.70 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide is sourced from PubChem (CID 139666094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).