4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C27H23N2+ — CID 165161149

IUPAC4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILES[2H]C([2H])([2H])c1cc(-c2cc3c4cccc5c6ccccc6n(c3cc2C)c54)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C27H23N2/c1-16-12-25(28(4)15-18(16)3)22-14-23-21-10-7-9-20-19-8-5-6-11-24(19)29(27(20)21)26(23)13-17(22)2/h5-15H,1-4H3/q+1/i1D3,3D3
InChIKeyMFZCWKMNGQGOAX-WTJPRRJNSA-N
MW381.53 g/mol
LogP6.25
Rot. Bonds3

About 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 165161149) has the molecular formula C27H23N2+ and a molecular weight of 381.53 g/mol. Its IUPAC name is 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID165161149
Molecular FormulaC27H23N2+
Molecular Weight381.53 g/mol
Exact Mass381.22
IUPAC Name4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILES[2H]C([2H])([2H])c1cc(-c2cc3c4cccc5c6ccccc6n(c3cc2C)c54)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C27H23N2/c1-16-12-25(28(4)15-18(16)3)22-14-23-21-10-7-9-20-19-8-5-6-11-24(19)29(27(20)21)26(23)13-17(22)2/h5-15H,1-4H3/q+1/i1D3,3D3
InChIKeyMFZCWKMNGQGOAX-WTJPRRJNSA-N
XLogP6.25
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 56.25
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

6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 165161283
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 165161127
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 165383701
trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene
CID 165161298
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 155773454
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 160748042
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 177095609
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 165161149) is 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is [2H]C([2H])([2H])c1cc(-c2cc3c4cccc5c6ccccc6n(c3cc2C)c54)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is MFZCWKMNGQGOAX-WTJPRRJNSA-N. The full InChI is InChI=1S/C27H23N2/c1-16-12-25(28(4)15-18(16)3)22-14-23-21-10-7-9-20-19-8-5-6-11-24(19)29(27(20)21)26(23)13-17(22)2/h5-15H,1-4H3/q+1/i1D3,3D3.
What are the key properties of 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 381.53 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 165161149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).