3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

C24H21F3NOS+ — CID 166054377

IUPAC3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
SMILESCc1ccc2scc3c2c1-c1c(c(CC(C)(C)C(F)(F)F)c2ccccc2[n+]1C)O3
InChIInChI=1S/C24H21F3NOS/c1-13-9-10-18-20-17(12-30-18)29-22-15(11-23(2,3)24(25,26)27)14-7-5-6-8-16(14)28(4)21(22)19(13)20/h5-10,12H,11H2,1-4H3/q+1
InChIKeyFXNYCDCNFBMVHB-UHFFFAOYSA-N
MW428.50 g/mol
LogP7.09
Rot. Bonds2

About 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (PubChem CID 166054377) has the molecular formula C24H21F3NOS+ and a molecular weight of 428.50 g/mol. Its IUPAC name is 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.

Molecular Properties

Compound Name3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
PubChem CID166054377
Molecular FormulaC24H21F3NOS+
Molecular Weight428.50 g/mol
Exact Mass428.13
IUPAC Name3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
SMILESCc1ccc2scc3c2c1-c1c(c(CC(C)(C)C(F)(F)F)c2ccccc2[n+]1C)O3
InChIInChI=1S/C24H21F3NOS/c1-13-9-10-18-20-17(12-30-18)29-22-15(11-23(2,3)24(25,26)27)14-7-5-6-8-16(14)28(4)21(22)19(13)20/h5-10,12H,11H2,1-4H3/q+1
InChIKeyFXNYCDCNFBMVHB-UHFFFAOYSA-N
XLogP7.09
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
CID 166053196
10-Fluoro-3,19-dimethyl-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 166053230
9-Fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053795
3,15-Dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
CID 166053964
5-methoxy-10'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,9'-acridine]
CID 162599660
10-[2-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenyl]phenoxazine
CID 138513300
10-[3-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenyl]phenoxazine
CID 138513302
10-[4-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenyl]phenoxazine
CID 138513303
10-Phenyl-3-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine
CID 138513475
10-[4-(7-Phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
CID 154600885
10-[4-(7-Naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
CID 154600937
10-[3-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenoxazine
CID 156036360

Frequently Asked Questions

What is the IUPAC name of 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
The IUPAC name of 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (CID 166054377) is 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.
What is the SMILES notation for 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
The canonical SMILES for 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is Cc1ccc2scc3c2c1-c1c(c(CC(C)(C)C(F)(F)F)c2ccccc2[n+]1C)O3.
What is the InChIKey of 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
The InChIKey is FXNYCDCNFBMVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3NOS/c1-13-9-10-18-20-17(12-30-18)29-22-15(11-23(2,3)24(25,26)27)14-7-5-6-8-16(14)28(4)21(22)19(13)20/h5-10,12H,11H2,1-4H3/q+1.
What are the key properties of 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene has a molecular weight of 428.50 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is sourced from PubChem (CID 166054377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).