1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine

C39H52N3OSi+ — CID 174080422

IUPAC1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine
SMILESC=C/C1=N/C(=C)C2C(CCC(C)=C1C(=C)OC(C)NC)c1ccccc1-c1cc(CC3CC4CCC3C4)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C39H52N3OSi/c1-10-35-38(26(4)43-27(5)40-6)24(2)15-18-34-32-13-11-12-14-33(32)36-22-31(21-30-20-28-16-17-29(30)19-28)37(44(7,8)9)23-42(36)39(34)25(3)41-35/h10-14,22-23,27-30,34,39-40H,1,3-4,15-21H2,2,5-9H3/q+1/b38-24?,41-35-
InChIKeyQLBYUVDBJOXZRB-MGOSUWEVSA-N
MW606.95 g/mol
LogP8.15
Rot. Bonds8

About 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine

1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine (PubChem CID 174080422) has the molecular formula C39H52N3OSi+ and a molecular weight of 606.95 g/mol. Its IUPAC name is 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine
PubChem CID174080422
Molecular FormulaC39H52N3OSi+
Molecular Weight606.95 g/mol
Exact Mass606.39
IUPAC Name1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine
SMILESC=C/C1=N/C(=C)C2C(CCC(C)=C1C(=C)OC(C)NC)c1ccccc1-c1cc(CC3CC4CCC3C4)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C39H52N3OSi/c1-10-35-38(26(4)43-27(5)40-6)24(2)15-18-34-32-13-11-12-14-33(32)36-22-31(21-30-20-28-16-17-29(30)19-28)37(44(7,8)9)23-42(36)39(34)25(3)41-35/h10-14,22-23,27-30,34,39-40H,1,3-4,15-21H2,2,5-9H3/q+1/b38-24?,41-35-
InChIKeyQLBYUVDBJOXZRB-MGOSUWEVSA-N
XLogP8.15
TPSA37.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.95
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine?
The IUPAC name of 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine (CID 174080422) is 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine.
What is the SMILES notation for 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine?
The canonical SMILES for 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine is C=C/C1=N/C(=C)C2C(CCC(C)=C1C(=C)OC(C)NC)c1ccccc1-c1cc(CC3CC4CCC3C4)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine?
The InChIKey is QLBYUVDBJOXZRB-MGOSUWEVSA-N. The full InChI is InChI=1S/C39H52N3OSi/c1-10-35-38(26(4)43-27(5)40-6)24(2)15-18-34-32-13-11-12-14-33(32)36-22-31(21-30-20-28-16-17-29(30)19-28)37(44(7,8)9)23-42(36)39(34)25(3)41-35/h10-14,22-23,27-30,34,39-40H,1,3-4,15-21H2,2,5-9H3/q+1/b38-24?,41-35-.
What are the key properties of 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine?
1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine has a molecular weight of 606.95 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-19-ethenyl-17-methyl-21-methylidene-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]-N-methylethanamine is sourced from PubChem (CID 174080422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).