4,11,14-trimethyl-19-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

C27H25N2+ — CID 170685349

About 4,11,14-trimethyl-19-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

4,11,14-trimethyl-19-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 170685349) has the molecular formula C27H25N2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is 4,11,14-trimethyl-19-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: 4,11,14-trimethyl-19-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: 170685349
• Molecular Formula: C27H25N2+
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.20
• IUPAC Name: 4,11,14-trimethyl-19-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: Cc1ccc2c3ccc(C)c4c3n(c2c1)c1cc(C(C)C)cc2cc[n+](C)c4c21
• InChI: InChI=1S/C27H25N2/c1-15(2)19-13-18-10-11-28(5)27-24-17(4)7-9-21-20-8-6-16(3)12-22(20)29(26(21)24)23(14-19)25(18)27/h6-15H,1-5H3/q+1
• InChIKey: GRAPHJLKOYRGTF-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	6.55
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 4,11,14-trimethyl-19-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 4,11,14-trimethyl-19-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 170685349) is 4,11,14-trimethyl-19-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 4,11,14-trimethyl-19-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 4,11,14-trimethyl-19-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 Cc1ccc2c3ccc(C)c4c3n(c2c1)c1cc(C(C)C)cc2cc[n+](C)c4c21.

What is the InChIKey of 4,11,14-trimethyl-19-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 GRAPHJLKOYRGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2/c1-15(2)19-13-18-10-11-28(5)27-24-17(4)7-9-21-20-8-6-16(3)12-22(20)29(26(21)24)23(14-19)25(18)27/h6-15H,1-5H3/q+1.

What are the key properties of 4,11,14-trimethyl-19-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?

4,11,14-trimethyl-19-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 377.51 g/mol, XLogP of 6.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,14-trimethyl-19-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 170685349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).