[19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane

C58H65N3OSi+2 — CID 174074089

IUPAC[19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane
SMILESC=C1C[n+]2ccc(C(C)C3CCCCC3)cc2-c2c(ccc3c2oc2nc(-c4ccccc4)ccc23)CCC2c3ccccc3-c3cc(CC4CCCCC4)c([Si](C)(C)C)c[n+]3C12
InChIInChI=1S/C58H65N3OSi/c1-38-36-60-32-31-44(39(2)41-19-11-7-12-20-41)34-53(60)55-43(26-28-49-50-29-30-51(42-21-13-8-14-22-42)59-58(50)62-57(49)55)25-27-48-46-23-15-16-24-47(46)52-35-45(33-40-17-9-6-10-18-40)54(63(3,4)5)37-61(52)56(38)48/h8,13-16,21-24,26,28-32,34-35,37,39-41,48,56H,1,6-7,9-12,17-20,25,27,33,36H2,2-5H3/q+2
InChIKeyBFQGVWQHJCZSJD-UHFFFAOYSA-N
MW848.26 g/mol
LogP13.75
Rot. Bonds6

About [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane

[19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane (PubChem CID 174074089) has the molecular formula C58H65N3OSi+2 and a molecular weight of 848.26 g/mol. Its IUPAC name is [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane.

Molecular Properties

Compound Name[19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane
PubChem CID174074089
Molecular FormulaC58H65N3OSi+2
Molecular Weight848.26 g/mol
Exact Mass847.49
IUPAC Name[19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane
SMILESC=C1C[n+]2ccc(C(C)C3CCCCC3)cc2-c2c(ccc3c2oc2nc(-c4ccccc4)ccc23)CCC2c3ccccc3-c3cc(CC4CCCCC4)c([Si](C)(C)C)c[n+]3C12
InChIInChI=1S/C58H65N3OSi/c1-38-36-60-32-31-44(39(2)41-19-11-7-12-20-41)34-53(60)55-43(26-28-49-50-29-30-51(42-21-13-8-14-22-42)59-58(50)62-57(49)55)25-27-48-46-23-15-16-24-47(46)52-35-45(33-40-17-9-6-10-18-40)54(63(3,4)5)37-61(52)56(38)48/h8,13-16,21-24,26,28-32,34-35,37,39-41,48,56H,1,6-7,9-12,17-20,25,27,33,36H2,2-5H3/q+2
InChIKeyBFQGVWQHJCZSJD-UHFFFAOYSA-N
XLogP13.75
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.26
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?
The IUPAC name of [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane (CID 174074089) is [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane.
What is the SMILES notation for [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?
The canonical SMILES for [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane is C=C1C[n+]2ccc(C(C)C3CCCCC3)cc2-c2c(ccc3c2oc2nc(-c4ccccc4)ccc23)CCC2c3ccccc3-c3cc(CC4CCCCC4)c([Si](C)(C)C)c[n+]3C12.
What is the InChIKey of [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?
The InChIKey is BFQGVWQHJCZSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N3OSi/c1-38-36-60-32-31-44(39(2)41-19-11-7-12-20-41)34-53(60)55-43(26-28-49-50-29-30-51(42-21-13-8-14-22-42)59-58(50)62-57(49)55)25-27-48-46-23-15-16-24-47(46)52-35-45(33-40-17-9-6-10-18-40)54(63(3,4)5)37-61(52)56(38)48/h8,13-16,21-24,26,28-32,34-35,37,39-41,48,56H,1,6-7,9-12,17-20,25,27,33,36H2,2-5H3/q+2.
What are the key properties of [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?
[19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane has a molecular weight of 848.26 g/mol, XLogP of 13.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(1-cyclohexylethyl)-29-(cyclohexylmethyl)-24-methylidene-11-phenyl-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane is sourced from PubChem (CID 174074089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).