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

C25H31N2OSi+ — CID 140940483

IUPAC10,12,12,17-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
SMILESCc1ccc2c3c1c1cccc(C(C)C)c1[n+]1c3c(c(C)n1C(C)C)[Si](C)(C)O2
InChIInChI=1S/C25H31N2OSi/c1-14(2)18-10-9-11-19-21-16(5)12-13-20-22(21)24-25(29(7,8)28-20)17(6)26(15(3)4)27(24)23(18)19/h9-15H,1-8H3/q+1
InChIKeyNPVWMCDJAZAJMD-UHFFFAOYSA-N
MW403.62 g/mol
LogP5.66
Rot. Bonds2

About 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

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 (PubChem CID 140940483) has the molecular formula C25H31N2OSi+ and a molecular weight of 403.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,12,12,17-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
PubChem CID140940483
Molecular FormulaC25H31N2OSi+
Molecular Weight403.62 g/mol
Exact Mass403.22
IUPAC Name10,12,12,17-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
SMILESCc1ccc2c3c1c1cccc(C(C)C)c1[n+]1c3c(c(C)n1C(C)C)[Si](C)(C)O2
InChIInChI=1S/C25H31N2OSi/c1-14(2)18-10-9-11-19-21-16(5)12-13-20-22(21)24-25(29(7,8)28-20)17(6)26(15(3)4)27(24)23(18)19/h9-15H,1-8H3/q+1
InChIKeyNPVWMCDJAZAJMD-UHFFFAOYSA-N
XLogP5.66
TPSA18.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.62
LogP ≤ 55.66
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 10,12,12,17-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 with MolForge

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Related Compounds

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
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
3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940363
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
3,4,9-trimethylperylene
CID 59598979
8-methyl-4-propan-2-yl-2H-isoquinolin-1-one
CID 115063345
4-methyl-8-propan-2-ylchromen-2-one
CID 71446036
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
1,5,12-trimethyltriphenylene
CID 102264978
1,4,5,8-tetramethylphenanthrene
CID 14619660
(11,14-dimethyl-3-propan-2-yl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaen-19-yl)-trimethylsilane
CID 170684971
ethane;1-propan-2-yldibenzofuran
CID 142343182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c1c1cccc(C(C)C)c1[n+]1c3c(c(C)n1C(C)C)[Si](C)(C)O2.
What is the InChIKey of 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?
The InChIKey is NPVWMCDJAZAJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2OSi/c1-14(2)18-10-9-11-19-21-16(5)12-13-20-22(21)24-25(29(7,8)28-20)17(6)26(15(3)4)27(24)23(18)19/h9-15H,1-8H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 403.62 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).