19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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

C32H31N2+ — CID 166030296

About 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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

19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 166030296) has the molecular formula C32H31N2+ and a molecular weight of 443.61 g/mol. Its IUPAC name is 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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: 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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: 166030296
• Molecular Formula: C32H31N2+
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.25
• IUPAC Name: 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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: Cc1ccc2c(c1)c1cc(C)c(C)c3c1n2c1cc(C2CC4CCC2C4)cc2cc[n+](C)c3c21
• InChI: InChI=1S/C32H31N2/c1-17-5-8-27-25(11-17)26-12-18(2)19(3)29-31(26)34(27)28-16-23(24-14-20-6-7-21(24)13-20)15-22-9-10-33(4)32(29)30(22)28/h5,8-12,15-16,20-21,24H,6-7,13-14H2,1-4H3/q+1
• InChIKey: BNRRCRVBRMKKCE-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	7.64
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 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 166030296) is 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 Cc1ccc2c(c1)c1cc(C)c(C)c3c1n2c1cc(C2CC4CCC2C4)cc2cc[n+](C)c3c21.

What is the InChIKey of 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 BNRRCRVBRMKKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2/c1-17-5-8-27-25(11-17)26-12-18(2)19(3)29-31(26)34(27)28-16-23(24-14-20-6-7-21(24)13-20)15-22-9-10-33(4)32(29)30(22)28/h5,8-12,15-16,20-21,24H,6-7,13-14H2,1-4H3/q+1.

What are the key properties of 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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?

19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 443.61 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-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 166030296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).