3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C28H27N2+ — CID 170685483

About 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170685483) has the molecular formula C28H27N2+ and a molecular weight of 391.54 g/mol. Its IUPAC name is 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170685483
• Molecular Formula: C28H27N2+
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.22
• IUPAC Name: 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1cc(C)c2c(c1)c1ccc(C)c3c1n2c1cc(C(C)C)cc2cc[n+](C)c3c21
• InChI: InChI=1S/C28H27N2/c1-15(2)20-13-19-9-10-29(6)28-24-17(4)7-8-21-22-12-16(3)11-18(5)26(22)30(27(21)24)23(14-20)25(19)28/h7-15H,1-6H3/q+1
• InChIKey: QLJMQOJMXWLPTR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	6.86
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 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170685483) is 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1cc(C)c2c(c1)c1ccc(C)c3c1n2c1cc(C(C)C)cc2cc[n+](C)c3c21.

What is the InChIKey of 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is QLJMQOJMXWLPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2/c1-15(2)20-13-19-9-10-29(6)28-24-17(4)7-8-21-22-12-16(3)11-18(5)26(22)30(27(21)24)23(14-20)25(19)28/h7-15H,1-6H3/q+1.

What are the key properties of 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 391.54 g/mol, XLogP of 6.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,11,14-tetramethyl-19-propan-2-yl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170685483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).