6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

C28H28N3+ — CID 166030018

About 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 166030018) has the molecular formula C28H28N3+ and a molecular weight of 406.55 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 166030018
• Molecular Formula: C28H28N3+
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.23
• IUPAC Name: 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: Cc1cc2c3c(CC(C)(C)C)cccc3n3c4cccc5nc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C28H28N3/c1-16-13-19-24-18(14-28(3,4)5)9-7-11-21(24)31-22-12-8-10-20-25(22)27(30(6)15-29-20)23(17(16)2)26(19)31/h7-13,15H,14H2,1-6H3/q+1
• InChIKey: NJKNJZNIDFBRIW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (CID 166030018) is 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is Cc1cc2c3c(CC(C)(C)C)cccc3n3c4cccc5nc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is NJKNJZNIDFBRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N3/c1-16-13-19-24-18(14-28(3,4)5)9-7-11-21(24)31-22-12-8-10-20-25(22)27(30(6)15-29-20)23(17(16)2)26(19)31/h7-13,15H,14H2,1-6H3/q+1.

What are the key properties of 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 406.55 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 166030018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).