10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene

C29H39N2OSi+ — CID 140940419

IUPAC10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene
SMILES[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c([n+]31)[Si](C(C)C)(C(C)C)O2
InChIInChI=1S/C29H39N2OSi/c1-16(2)22-12-11-13-23-25-20(9)14-15-24-27(25)31-28(26(22)23)30(17(3)4)21(10)29(31)33(32-24,18(5)6)19(7)8/h11-19H,1-10H3/q+1/i9D3
InChIKeyFHGFMEYURJUBRR-QSCWSVDWSA-N
MW462.75 g/mol
LogP7.22
Rot. Bonds5

About 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene

10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene (PubChem CID 140940419) has the molecular formula C29H39N2OSi+ and a molecular weight of 462.75 g/mol. Its IUPAC name is 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene.

Molecular Properties

Compound Name10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene
PubChem CID140940419
Molecular FormulaC29H39N2OSi+
Molecular Weight462.75 g/mol
Exact Mass462.30
IUPAC Name10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene
SMILES[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c([n+]31)[Si](C(C)C)(C(C)C)O2
InChIInChI=1S/C29H39N2OSi/c1-16(2)22-12-11-13-23-25-20(9)14-15-24-27(25)31-28(26(22)23)30(17(3)4)21(10)29(31)33(32-24,18(5)6)19(7)8/h11-19H,1-10H3/q+1/i9D3
InChIKeyFHGFMEYURJUBRR-QSCWSVDWSA-N
XLogP7.22
TPSA18.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene with MolForge

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Related Compounds

2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940532
3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940363
3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940360
10,12,12,17-tetramethyl-6,9-di(propan-2-yl)-13-oxa-9-aza-8-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene
CID 140940483
2-methyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940411
3-(2,6-dimethylphenyl)-2,7-dimethyl-1,11-di(propan-2-yl)pyrazolo[1,5-f]phenanthridin-12-ium;2,7-dimethyl-3-phenyl-1,11-di(propan-2-yl)pyrazolo[1,5-f]phenanthridin-12-ium;3-(2,6-dimethylphenyl)-2-methyl-1,11-di(propan-2-yl)pyrazolo[1,5-f]phenanthridin-12-ium;3-(2,6-dimethylphenyl)-2-methyl-1,11-di(propan-2-yl)-7-(trideuteriomethyl)pyrazolo[1,5-f]phenanthridin-12-ium;2-methyl-3-phenyl-1,11-di(propan-2-yl)-7-(trideuteriomethyl)pyrazolo[1,5-f]phenanthridin-12-ium
CID 157383263
1,4-dimethyl-5-(trideuteriomethyl)naphthalene
CID 101091330
3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 123676680
ethane;1-propan-2-yldibenzofuran
CID 142343182
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
9-[1-[2,6-bis(trideuteriomethyl)phenyl]-3-propan-2-ylpyrrol-2-yl]-1-propan-2-ylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene?
The IUPAC name of 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene (CID 140940419) is 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene.
What is the SMILES notation for 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene?
The canonical SMILES for 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene is [2H]C([2H])([2H])c1ccc2c3c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c([n+]31)[Si](C(C)C)(C(C)C)O2.
What is the InChIKey of 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene?
The InChIKey is FHGFMEYURJUBRR-QSCWSVDWSA-N. The full InChI is InChI=1S/C29H39N2OSi/c1-16(2)22-12-11-13-23-25-20(9)14-15-24-27(25)31-28(26(22)23)30(17(3)4)21(10)29(31)33(32-24,18(5)6)19(7)8/h11-19H,1-10H3/q+1/i9D3.
What are the key properties of 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene?
10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene has a molecular weight of 462.75 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene is sourced from PubChem (CID 140940419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).