(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane

C41H46N3OSi+ — CID 174074045

IUPAC(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane
SMILESC=C1CC2C(CCc3cc4oc5nc(C)ccc5c4cc3/C(C)=N/1)c1ccccc1-c1cc(C3CCCCC3)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C41H46N3OSi/c1-25-16-18-33-36-22-34-27(3)42-26(2)20-37-32(19-17-29(34)21-39(36)45-41(33)43-25)30-14-10-11-15-31(30)38-23-35(28-12-8-7-9-13-28)40(24-44(37)38)46(4,5)6/h10-11,14-16,18,21-24,28,32,37H,2,7-9,12-13,17,19-20H2,1,3-6H3/q+1/b42-27+
InChIKeyKGLLXXWHBHEFDM-UUFNBZTESA-N
MW624.93 g/mol
LogP9.83
Rot. Bonds2

About (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane

(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane (PubChem CID 174074045) has the molecular formula C41H46N3OSi+ and a molecular weight of 624.93 g/mol. Its IUPAC name is (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane.

Molecular Properties

Compound Name(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane
PubChem CID174074045
Molecular FormulaC41H46N3OSi+
Molecular Weight624.93 g/mol
Exact Mass624.34
IUPAC Name(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane
SMILESC=C1CC2C(CCc3cc4oc5nc(C)ccc5c4cc3/C(C)=N/1)c1ccccc1-c1cc(C3CCCCC3)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C41H46N3OSi/c1-25-16-18-33-36-22-34-27(3)42-26(2)20-37-32(19-17-29(34)21-39(36)45-41(33)43-25)30-14-10-11-15-31(30)38-23-35(28-12-8-7-9-13-28)40(24-44(37)38)46(4,5)6/h10-11,14-16,18,21-24,28,32,37H,2,7-9,12-13,17,19-20H2,1,3-6H3/q+1/b42-27+
InChIKeyKGLLXXWHBHEFDM-UUFNBZTESA-N
XLogP9.83
TPSA42.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 59.83
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'}

Analyze (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane?
The IUPAC name of (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane (CID 174074045) is (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane.
What is the SMILES notation for (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane?
The canonical SMILES for (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane is C=C1CC2C(CCc3cc4oc5nc(C)ccc5c4cc3/C(C)=N/1)c1ccccc1-c1cc(C3CCCCC3)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane?
The InChIKey is KGLLXXWHBHEFDM-UUFNBZTESA-N. The full InChI is InChI=1S/C41H46N3OSi/c1-25-16-18-33-36-22-34-27(3)42-26(2)20-37-32(19-17-29(34)21-39(36)45-41(33)43-25)30-14-10-11-15-31(30)38-23-35(28-12-8-7-9-13-28)40(24-44(37)38)46(4,5)6/h10-11,14-16,18,21-24,28,32,37H,2,7-9,12-13,17,19-20H2,1,3-6H3/q+1/b42-27+.
What are the key properties of (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane?
(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane has a molecular weight of 624.93 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane is sourced from PubChem (CID 174074045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).