10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene

C29H27N2O+ — CID 166030300

About 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene

10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene (PubChem CID 166030300) has the molecular formula C29H27N2O+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene.

Molecular Properties

• Compound Name: 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene
• PubChem CID: 166030300
• Molecular Formula: C29H27N2O+
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.21
• IUPAC Name: 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene
• SMILES: Cc1cc2c3ccc(C4CCCCO4)cc3n3c4cccc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C29H27N2O/c1-17-15-22-21-11-10-20(25-9-4-5-14-32-25)16-24(21)31-23-8-6-7-19-12-13-30(3)29(27(19)23)26(18(17)2)28(22)31/h6-8,10-13,15-16,25H,4-5,9,14H2,1-3H3/q+1
• InChIKey: MHAFVQKCYXVYEO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 17.52 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	6.67
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 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene?

The IUPAC name of 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene (CID 166030300) is 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene.

What is the SMILES notation for 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene?

The canonical SMILES for 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene is Cc1cc2c3ccc(C4CCCCO4)cc3n3c4cccc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene?

The InChIKey is MHAFVQKCYXVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O/c1-17-15-22-21-11-10-20(25-9-4-5-14-32-25)16-24(21)31-23-8-6-7-19-12-13-30(3)29(27(19)23)26(18(17)2)28(22)31/h6-8,10-13,15-16,25H,4-5,9,14H2,1-3H3/q+1.

What are the key properties of 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene?

10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene has a molecular weight of 419.55 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11,14-trimethyl-4-(oxan-2-yl)-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(23),18,20-undecaene is sourced from PubChem (CID 166030300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).