10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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 168732462

IUPAC10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4ccc(F)cc4c2cc[n+]1C)O3
InChIInChI=1S/C31H29FNO/c1-17-7-10-21-23(13-17)18(2)27-29-28-22(11-12-33(29)6)24-15-20(32)9-8-19(24)14-26(28)34-30(27)25(21)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1
InChIKeyXLSHBAINHTYBDQ-UHFFFAOYSA-N
MW450.58 g/mol
LogP8.09
Rot. Bonds1

About 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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-3,6,24-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 168732462) has the molecular formula C31H29FNO+ and a molecular weight of 450.58 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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 Name10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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 CID168732462
Molecular FormulaC31H29FNO+
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4ccc(F)cc4c2cc[n+]1C)O3
InChIInChI=1S/C31H29FNO/c1-17-7-10-21-23(13-17)18(2)27-29-28-22(11-12-33(29)6)24-15-20(32)9-8-19(24)14-26(28)34-30(27)25(21)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1
InChIKeyXLSHBAINHTYBDQ-UHFFFAOYSA-N
XLogP8.09
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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-3,6,24-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 168732462) is 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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-3,6,24-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-3,6,24-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(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4ccc(F)cc4c2cc[n+]1C)O3.
What is the InChIKey of 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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 XLSHBAINHTYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FNO/c1-17-7-10-21-23(13-17)18(2)27-29-28-22(11-12-33(29)6)24-15-20(32)9-8-19(24)14-26(28)34-30(27)25(21)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-18-fluoro-3,6,24-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-3,6,24-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-3,6,24-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 168732462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).