19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C37H39N2+ — CID 170684445

About 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684445) has the molecular formula C37H39N2+ and a molecular weight of 511.73 g/mol. Its IUPAC name is 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170684445
• Molecular Formula: C37H39N2+
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.31
• IUPAC Name: 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1ccc2c3ccc(CC(C)C)cc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C37H39N2/c1-21(2)11-23-6-8-29-30-7-5-22(3)33-35(30)39(31(29)15-23)32-17-28(16-27-9-10-38(4)36(33)34(27)32)37-18-24-12-25(19-37)14-26(13-24)20-37/h5-10,15-17,21,24-26H,11-14,18-20H2,1-4H3/q+1
• InChIKey: RROCWZCUSIQFAN-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	8.79
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 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684445) is 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1ccc2c3ccc(CC(C)C)cc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is RROCWZCUSIQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2/c1-21(2)11-23-6-8-29-30-7-5-22(3)33-35(30)39(31(29)15-23)32-17-28(16-27-9-10-38(4)36(33)34(27)32)37-18-24-12-25(19-37)14-26(13-24)20-37/h5-10,15-17,21,24-26H,11-14,18-20H2,1-4H3/q+1.

What are the key properties of 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 511.73 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).