[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane

C44H44N3OSi+ — CID 174116042

IUPAC[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane
SMILESC=C/C1=N/C(=C)C2C(CCc3cc4oc5nc(-c6ccccc6)ccc5c4cc31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C44H44N3OSi/c1-8-38-36-25-37-35-20-21-39(29-14-10-9-11-15-29)46-44(35)48-41(37)24-30(36)18-19-34-32-16-12-13-17-33(32)40-23-31(22-27(2)3)42(49(5,6)7)26-47(40)43(34)28(4)45-38/h8-17,20-21,23-27,34,43H,1,4,18-19,22H2,2-3,5-7H3/q+1/b45-38-
InChIKeyDXDRAWLZZYJRCW-JYRXYQGCSA-N
MW658.94 g/mol
LogP10.12
Rot. Bonds5

About [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane

[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane (PubChem CID 174116042) has the molecular formula C44H44N3OSi+ and a molecular weight of 658.94 g/mol. Its IUPAC name is [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane.

Molecular Properties

Compound Name[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane
PubChem CID174116042
Molecular FormulaC44H44N3OSi+
Molecular Weight658.94 g/mol
Exact Mass658.32
IUPAC Name[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane
SMILESC=C/C1=N/C(=C)C2C(CCc3cc4oc5nc(-c6ccccc6)ccc5c4cc31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C44H44N3OSi/c1-8-38-36-25-37-35-20-21-39(29-14-10-9-11-15-29)46-44(35)48-41(37)24-30(36)18-19-34-32-16-12-13-17-33(32)40-23-31(22-27(2)3)42(49(5,6)7)26-47(40)43(34)28(4)45-38/h8-17,20-21,23-27,34,43H,1,4,18-19,22H2,2-3,5-7H3/q+1/b45-38-
InChIKeyDXDRAWLZZYJRCW-JYRXYQGCSA-N
XLogP10.12
TPSA42.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.94
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane?
The IUPAC name of [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane (CID 174116042) is [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane.
What is the SMILES notation for [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane?
The canonical SMILES for [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane is C=C/C1=N/C(=C)C2C(CCc3cc4oc5nc(-c6ccccc6)ccc5c4cc31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane?
The InChIKey is DXDRAWLZZYJRCW-JYRXYQGCSA-N. The full InChI is InChI=1S/C44H44N3OSi/c1-8-38-36-25-37-35-20-21-39(29-14-10-9-11-15-29)46-44(35)48-41(37)24-30(36)18-19-34-32-16-12-13-17-33(32)40-23-31(22-27(2)3)42(49(5,6)7)26-47(40)43(34)28(4)45-38/h8-17,20-21,23-27,34,43H,1,4,18-19,22H2,2-3,5-7H3/q+1/b45-38-.
What are the key properties of [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane?
[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane has a molecular weight of 658.94 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane is sourced from PubChem (CID 174116042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).