17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C27H23N2O+ — CID 155648886

IUPAC17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cnccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21
InChIInChI=1S/C27H23N2O/c1-16-8-9-17-18-10-11-20-24(19-12-13-28-15-21(19)27(20,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4/h5-15H,1-4H3/q+1/i2D3,3D3
InChIKeyRVINDHNBCWHNHJ-XERRXZQWSA-N
MW397.53 g/mol
LogP6.09
Rot. Bonds3

About 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 155648886) has the molecular formula C27H23N2O+ and a molecular weight of 397.53 g/mol. Its IUPAC name is 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
PubChem CID155648886
Molecular FormulaC27H23N2O+
Molecular Weight397.53 g/mol
Exact Mass397.22
IUPAC Name17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cnccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21
InChIInChI=1S/C27H23N2O/c1-16-8-9-17-18-10-11-20-24(19-12-13-28-15-21(19)27(20,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4/h5-15H,1-4H3/q+1/i2D3,3D3
InChIKeyRVINDHNBCWHNHJ-XERRXZQWSA-N
XLogP6.09
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 157386379
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
CID 155648896
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-9,9-bis(trideuteriomethyl)-20-oxa-7-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648844
9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 121343071
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
CID 123821862
6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
CID 155648919
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648824

Frequently Asked Questions

What is the IUPAC name of 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The IUPAC name of 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 155648886) is 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.
What is the SMILES notation for 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The canonical SMILES for 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cnccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.
What is the InChIKey of 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The InChIKey is RVINDHNBCWHNHJ-XERRXZQWSA-N. The full InChI is InChI=1S/C27H23N2O/c1-16-8-9-17-18-10-11-20-24(19-12-13-28-15-21(19)27(20,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4/h5-15H,1-4H3/q+1/i2D3,3D3.
What are the key properties of 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 397.53 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 155648886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).