[34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane

C53H65N3OSi+2 — CID 174074068

IUPAC[34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(oc5nc(C)ccc54)c3-c3cc(CC(C)C)c(C)c[n+]31)c1ccc(C3CCCCC3)cc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C53H65N3OSi/c1-32(2)24-40-28-49-51-38(18-23-44-45-20-16-35(6)54-53(45)57-52(44)51)17-22-43-42-21-19-39(37-14-12-11-13-15-37)27-46(42)48-29-41(25-33(3)4)50(58(8,9)10)31-56(48)47(43)26-36(7)55(49)30-34(40)5/h16,18-21,23,27-33,37,43,47H,7,11-15,17,22,24-26H2,1-6,8-10H3/q+2
InChIKeyXIRXVSQILUDUGD-UHFFFAOYSA-N
MW788.21 g/mol
LogP12.64
Rot. Bonds6

About [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane

[34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane (PubChem CID 174074068) has the molecular formula C53H65N3OSi+2 and a molecular weight of 788.21 g/mol. Its IUPAC name is [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane.

Molecular Properties

Compound Name[34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane
PubChem CID174074068
Molecular FormulaC53H65N3OSi+2
Molecular Weight788.21 g/mol
Exact Mass787.49
IUPAC Name[34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(oc5nc(C)ccc54)c3-c3cc(CC(C)C)c(C)c[n+]31)c1ccc(C3CCCCC3)cc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C53H65N3OSi/c1-32(2)24-40-28-49-51-38(18-23-44-45-20-16-35(6)54-53(45)57-52(44)51)17-22-43-42-21-19-39(37-14-12-11-13-15-37)27-46(42)48-29-41(25-33(3)4)50(58(8,9)10)31-56(48)47(43)26-36(7)55(49)30-34(40)5/h16,18-21,23,27-33,37,43,47H,7,11-15,17,22,24-26H2,1-6,8-10H3/q+2
InChIKeyXIRXVSQILUDUGD-UHFFFAOYSA-N
XLogP12.64
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.21
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane?
The IUPAC name of [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane (CID 174074068) is [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane.
What is the SMILES notation for [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane?
The canonical SMILES for [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane is C=C1CC2C(CCc3ccc4c(oc5nc(C)ccc54)c3-c3cc(CC(C)C)c(C)c[n+]31)c1ccc(C3CCCCC3)cc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane?
The InChIKey is XIRXVSQILUDUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N3OSi/c1-32(2)24-40-28-49-51-38(18-23-44-45-20-16-35(6)54-53(45)57-52(44)51)17-22-43-42-21-19-39(37-14-12-11-13-15-37)27-46(42)48-29-41(25-33(3)4)50(58(8,9)10)31-56(48)47(43)26-36(7)55(49)30-34(40)5/h16,18-21,23,27-33,37,43,47H,7,11-15,17,22,24-26H2,1-6,8-10H3/q+2.
What are the key properties of [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane?
[34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane has a molecular weight of 788.21 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [34-cyclohexyl-11,20-dimethyl-23-methylidene-19,29-bis(2-methylpropyl)-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(37),33,35-pentadecaen-28-yl]-trimethylsilane is sourced from PubChem (CID 174074068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).