11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C33H29N2+ — CID 170685208

About 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170685208) has the molecular formula C33H29N2+ and a molecular weight of 456.63 g/mol. Its IUPAC name is 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170685208
• Molecular Formula: C33H29N2+
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.25
• IUPAC Name: 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [2H]C([2H])([2H])C(C)(C)c1cccc(-c2cc3cc[n+](C)c4c5c(C)ccc6c7ccccc7n(c(c2)c34)c65)c1
• InChI: InChI=1S/C33H29N2/c1-20-13-14-26-25-11-6-7-12-27(25)35-28-19-23(21-9-8-10-24(18-21)33(2,3)4)17-22-15-16-34(5)32(30(22)28)29(20)31(26)35/h6-19H,1-5H3/q+1/i2D3
• InChIKey: OJDMHSFOGWRCOO-BMSJAHLVSA-N
• XLogP: 8.09
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170685208) is 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is [2H]C([2H])([2H])C(C)(C)c1cccc(-c2cc3cc[n+](C)c4c5c(C)ccc6c7ccccc7n(c(c2)c34)c65)c1.

What is the InChIKey of 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is OJDMHSFOGWRCOO-BMSJAHLVSA-N. The full InChI is InChI=1S/C33H29N2/c1-20-13-14-26-25-11-6-7-12-27(25)35-28-19-23(21-9-8-10-24(18-21)33(2,3)4)17-22-15-16-34(5)32(30(22)28)29(20)31(26)35/h6-19H,1-5H3/q+1/i2D3.

What are the key properties of 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 456.63 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-dimethyl-19-[3-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170685208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).