19-(1-adamantyl)-10,11,14-trimethyl-6-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

C40H37N2+ — CID 166029446

About 19-(1-adamantyl)-10,11,14-trimethyl-6-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

19-(1-adamantyl)-10,11,14-trimethyl-6-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 166029446) has the molecular formula C40H37N2+ and a molecular weight of 545.75 g/mol. Its IUPAC name is 19-(1-adamantyl)-10,11,14-trimethyl-6-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: 19-(1-adamantyl)-10,11,14-trimethyl-6-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: 166029446
• Molecular Formula: C40H37N2+
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.30
• IUPAC Name: 19-(1-adamantyl)-10,11,14-trimethyl-6-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: Cc1cc2c3c(-c4ccccc4)cccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C40H37N2/c1-23-14-32-37-31(28-8-5-4-6-9-28)10-7-11-33(37)42-34-19-30(40-20-25-15-26(21-40)17-27(16-25)22-40)18-29-12-13-41(3)39(36(29)34)35(24(23)2)38(32)42/h4-14,18-19,25-27H,15-17,20-22H2,1-3H3/q+1
• InChIKey: MPMXJVSTOLNTBY-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	9.57
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)-10,11,14-trimethyl-6-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 19-(1-adamantyl)-10,11,14-trimethyl-6-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 166029446) is 19-(1-adamantyl)-10,11,14-trimethyl-6-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 19-(1-adamantyl)-10,11,14-trimethyl-6-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 19-(1-adamantyl)-10,11,14-trimethyl-6-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 Cc1cc2c3c(-c4ccccc4)cccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-(1-adamantyl)-10,11,14-trimethyl-6-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 MPMXJVSTOLNTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N2/c1-23-14-32-37-31(28-8-5-4-6-9-28)10-7-11-33(37)42-34-19-30(40-20-25-15-26(21-40)17-27(16-25)22-40)18-29-12-13-41(3)39(36(29)34)35(24(23)2)38(32)42/h4-14,18-19,25-27H,15-17,20-22H2,1-3H3/q+1.

What are the key properties of 19-(1-adamantyl)-10,11,14-trimethyl-6-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?

19-(1-adamantyl)-10,11,14-trimethyl-6-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 545.75 g/mol, XLogP of 9.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-10,11,14-trimethyl-6-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 166029446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).