2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane

C27H37N4O3Si+ — CID 58381997

IUPAC2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc3[n+](c12)C(C)N=C3
InChIInChI=1S/C27H37N4O3Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26/h8-11,16-17,19H,7,12-15,18H2,1-6H3/q+1
InChIKeyPDAMYFUGFRQCCW-UHFFFAOYSA-N
MW493.70 g/mol
LogP5.04
Rot. Bonds8

About 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane

2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58381997) has the molecular formula C27H37N4O3Si+ and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID58381997
Molecular FormulaC27H37N4O3Si+
Molecular Weight493.70 g/mol
Exact Mass493.26
IUPAC Name2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc3[n+](c12)C(C)N=C3
InChIInChI=1S/C27H37N4O3Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26/h8-11,16-17,19H,7,12-15,18H2,1-6H3/q+1
InChIKeyPDAMYFUGFRQCCW-UHFFFAOYSA-N
XLogP5.04
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(1,3-dioxolan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 6538809
US10703755, Example 307
CID 132077160
2-Methyl-1-[3-(5-phenyl-tetrahydro-furan-2-yloxy)-propyl]-1H-imidazo[4,5-c]pyridine
CID 44284380
1-{3-[5-(4-Bromo-phenyl)-tetrahydro-furan-2-yloxy]-propyl}-2-methyl-1H-imidazo[4,5-c]pyridine
CID 44284550
1-{3-[5-(4-Fluoro-phenyl)-tetrahydro-furan-2-yloxy]-propyl}-2-methyl-1H-imidazo[4,5-c]pyridine
CID 44284551
6,9-Epoxy-6H,8H-pyrido(3',2':4,5)imidazo(2,1-c)oxazepine, 9,10-dihydro-6-phenyl-
CID 3059094
6,9-Epoxy-6H,8H-pyrido(4',3':4,5)imidazo(2,1-c)oxazepine, 9,10-dihydro-6-phenyl-
CID 3059095
7,10-Epoxy-6H,10H-pyrido(3',4:4,5)imidazo(2,1-c)(1,4)oxazepine, 7,8-dihydro-10-phenyl-
CID 3059096
9-[3-(2-Phenyl-1,3-dioxolan-2-yl)propyl]adenine
CID 129754805
1-[2-[5-(4-Fluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]ethyl]-2-methylimidazo[4,5-c]pyridine
CID 20076819
2-[4-(Diethoxymethyl)-2-fluorophenyl]imidazo[1,2-a]pyridine
CID 59651846
6-(5-(1,3-dioxolan-2-yl)-2-fluoropyridin-3-yl)-2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 66611486

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane (CID 58381997) is 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc3[n+](c12)C(C)N=C3.
What is the InChIKey of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is PDAMYFUGFRQCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N4O3Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26/h8-11,16-17,19H,7,12-15,18H2,1-6H3/q+1.
What are the key properties of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 493.70 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5,7,11-triaza-1-azoniatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58381997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).