19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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

C31H30FN2+ — CID 170684843

About 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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 170684843) has the molecular formula C31H30FN2+ and a molecular weight of 449.59 g/mol. Its IUPAC name is 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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: 170684843
• Molecular Formula: C31H30FN2+
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.24
• IUPAC Name: 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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: Cc1ccc2c3c(F)cccc3n3c4cc(C5CCC(C)(C)CC5)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C31H30FN2/c1-18-8-9-22-28-23(32)6-5-7-24(28)34-25-17-21(19-10-13-31(2,3)14-11-19)16-20-12-15-33(4)30(27(20)25)26(18)29(22)34/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3/q+1
• InChIKey: DLAXLTABYGRRIT-UHFFFAOYSA-N
• XLogP: 7.95
• 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	449.59
LogP ≤ 5	7.95
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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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 170684843) is 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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 Cc1ccc2c3c(F)cccc3n3c4cc(C5CCC(C)(C)CC5)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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 DLAXLTABYGRRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN2/c1-18-8-9-22-28-23(32)6-5-7-24(28)34-25-17-21(19-10-13-31(2,3)14-11-19)16-20-12-15-33(4)30(27(20)25)26(18)29(22)34/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3/q+1.

What are the key properties of 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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 449.59 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4,4-dimethylcyclohexyl)-6-fluoro-11,14-dimethyl-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 170684843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).