19-(1-adamantyl)-5,10,11,14-tetramethyl-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

C35H35N2+ — CID 166030253

About 19-(1-adamantyl)-5,10,11,14-tetramethyl-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)-5,10,11,14-tetramethyl-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 166030253) has the molecular formula C35H35N2+ and a molecular weight of 483.68 g/mol. Its IUPAC name is 19-(1-adamantyl)-5,10,11,14-tetramethyl-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)-5,10,11,14-tetramethyl-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: 166030253
• Molecular Formula: C35H35N2+
• Molecular Weight: 483.68 g/mol
• Exact Mass: 483.28
• IUPAC Name: 19-(1-adamantyl)-5,10,11,14-tetramethyl-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: Cc1ccc2c(c1)c1cc(C)c(C)c3c1n2c1cc(C24CC5CC(CC(C5)C2)C4)cc2cc[n+](C)c3c21
• InChI: InChI=1S/C35H35N2/c1-19-5-6-29-27(9-19)28-10-20(2)21(3)31-33(28)37(29)30-15-26(14-25-7-8-36(4)34(31)32(25)30)35-16-22-11-23(17-35)13-24(12-22)18-35/h5-10,14-15,22-24H,11-13,16-18H2,1-4H3/q+1
• InChIKey: SSZLVKYEOPNZFD-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.68
LogP ≤ 5	8.21
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)-5,10,11,14-tetramethyl-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)-5,10,11,14-tetramethyl-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 166030253) is 19-(1-adamantyl)-5,10,11,14-tetramethyl-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)-5,10,11,14-tetramethyl-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)-5,10,11,14-tetramethyl-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 Cc1ccc2c(c1)c1cc(C)c(C)c3c1n2c1cc(C24CC5CC(CC(C5)C2)C4)cc2cc[n+](C)c3c21.

What is the InChIKey of 19-(1-adamantyl)-5,10,11,14-tetramethyl-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 SSZLVKYEOPNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2/c1-19-5-6-29-27(9-19)28-10-20(2)21(3)31-33(28)37(29)30-15-26(14-25-7-8-36(4)34(31)32(25)30)35-16-22-11-23(17-35)13-24(12-22)18-35/h5-10,14-15,22-24H,11-13,16-18H2,1-4H3/q+1.

What are the key properties of 19-(1-adamantyl)-5,10,11,14-tetramethyl-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)-5,10,11,14-tetramethyl-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 483.68 g/mol, XLogP of 8.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-5,10,11,14-tetramethyl-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 166030253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).