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

C29H29N2+ — CID 170684472

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

11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684472) has the molecular formula C29H29N2+ and a molecular weight of 405.57 g/mol. Its IUPAC name is 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170684472
• Molecular Formula: C29H29N2+
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.23
• IUPAC Name: 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1ccc2c3cc(C(C)C)ccc3n3c4cc(C(C)C)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C29H29N2/c1-16(2)19-8-10-24-23(14-19)22-9-7-18(5)26-28(22)31(24)25-15-21(17(3)4)13-20-11-12-30(6)29(26)27(20)25/h7-17H,1-6H3/q+1
• InChIKey: ZVISZGDELUQUNO-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	7.37
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 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684472) is 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

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

The canonical SMILES for 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1ccc2c3cc(C(C)C)ccc3n3c4cc(C(C)C)cc5cc[n+](C)c(c1c23)c54.

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

The InChIKey is ZVISZGDELUQUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2/c1-16(2)19-8-10-24-23(14-19)22-9-7-18(5)26-28(22)31(24)25-15-21(17(3)4)13-20-11-12-30(6)29(26)27(20)25/h7-17H,1-6H3/q+1.

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

11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 405.57 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-dimethyl-5,19-di(propan-2-yl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).