[12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane

C40H47N2Si+ — CID 169015232

About [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane

[12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane (PubChem CID 169015232) has the molecular formula C40H47N2Si+ and a molecular weight of 585.93 g/mol. Its IUPAC name is [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane
• PubChem CID: 169015232
• Molecular Formula: C40H47N2Si+
• Molecular Weight: 585.93 g/mol
• Exact Mass: 585.36
• IUPAC Name: [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane
• SMILES: [2H]c1c([2H])[n+](C)c2c3c(C)c4cc(CC(C)(C)C)ccc4c(CC(C)(C)C)c3n3c4cc([Si](C)(C)C)ccc4c4ccc1c2c43
• InChI: InChI=1S/C40H47N2Si/c1-24-31-20-25(22-39(2,3)4)12-15-28(31)32(23-40(5,6)7)37-34(24)38-35-26(18-19-41(38)8)13-16-30-29-17-14-27(43(9,10)11)21-33(29)42(37)36(30)35/h12-21H,22-23H2,1-11H3/q+1/i18D,19D
• InChIKey: NFJUYFRDZZUGNC-JFMTYWEJSA-N
• XLogP: 10.00
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.93
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane?

The IUPAC name of [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane (CID 169015232) is [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane.

What is the SMILES notation for [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane?

The canonical SMILES for [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane is [2H]c1c([2H])[n+](C)c2c3c(C)c4cc(CC(C)(C)C)ccc4c(CC(C)(C)C)c3n3c4cc([Si](C)(C)C)ccc4c4ccc1c2c43.

What is the InChIKey of [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane?

The InChIKey is NFJUYFRDZZUGNC-JFMTYWEJSA-N. The full InChI is InChI=1S/C40H47N2Si/c1-24-31-20-25(22-39(2,3)4)12-15-28(31)32(23-40(5,6)7)37-34(24)38-35-26(18-19-41(38)8)13-16-30-29-17-14-27(43(9,10)11)21-33(29)42(37)36(30)35/h12-21H,22-23H2,1-11H3/q+1/i18D,19D.

What are the key properties of [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane?

[12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane has a molecular weight of 585.93 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane is sourced from PubChem (CID 169015232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).