10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C31H29FNO+ — CID 168731992

About 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168731992) has the molecular formula C31H29FNO+ and a molecular weight of 450.58 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168731992
• Molecular Formula: C31H29FNO+
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.22
• IUPAC Name: 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1ccc2c(C)c3c(c(CC(C)(C)C)c2c1)Oc1cc2ccc(F)cc2c2cc[n+](C)c-3c12
• InChI: InChI=1S/C31H29FNO/c1-17-7-10-21-18(2)27-29-28-22(11-12-33(29)6)23-15-20(32)9-8-19(23)14-26(28)34-30(27)25(24(21)13-17)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1
• InChIKey: BSCDFZPNVKCCTH-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168731992) is 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1ccc2c(C)c3c(c(CC(C)(C)C)c2c1)Oc1cc2ccc(F)cc2c2cc[n+](C)c-3c12.

What is the InChIKey of 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The InChIKey is BSCDFZPNVKCCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FNO/c1-17-7-10-21-18(2)27-29-28-22(11-12-33(29)6)23-15-20(32)9-8-19(23)14-26(28)34-30(27)25(24(21)13-17)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1.

What are the key properties of 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 450.58 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168731992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).