10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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

C36H37F3NS+ — CID 168733060

IUPAC10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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(cc4cccc(CC(C)(C)C(F)(F)F)c4c2cc[n+]1C)S3
InChIInChI=1S/C36H37F3NS/c1-20-12-13-24-26(16-20)21(2)29-32-31-25(14-15-40(32)8)30-22(10-9-11-23(30)18-35(6,7)36(37,38)39)17-28(31)41-33(29)27(24)19-34(3,4)5/h9-17H,18-19H2,1-8H3/q+1
InChIKeySIOBJFXRAZJKQF-UHFFFAOYSA-N
MW572.76 g/mol
LogP10.44
Rot. Bonds3

About 10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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 168733060) has the molecular formula C36H37F3NS+ and a molecular weight of 572.76 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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 CID168733060
Molecular FormulaC36H37F3NS+
Molecular Weight572.76 g/mol
Exact Mass572.26
IUPAC Name10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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(cc4cccc(CC(C)(C)C(F)(F)F)c4c2cc[n+]1C)S3
InChIInChI=1S/C36H37F3NS/c1-20-12-13-24-26(16-20)21(2)29-32-31-25(14-15-40(32)8)30-22(10-9-11-23(30)18-35(6,7)36(37,38)39)17-28(31)41-33(29)27(24)19-34(3,4)5/h9-17H,18-19H2,1-8H3/q+1
InChIKeySIOBJFXRAZJKQF-UHFFFAOYSA-N
XLogP10.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 510.44
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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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 168733060) is 10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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(cc4cccc(CC(C)(C)C(F)(F)F)c4c2cc[n+]1C)S3.
What is the InChIKey of 10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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 SIOBJFXRAZJKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3NS/c1-20-12-13-24-26(16-20)21(2)29-32-31-25(14-15-40(32)8)30-22(10-9-11-23(30)18-35(6,7)36(37,38)39)17-28(31)41-33(29)27(24)19-34(3,4)5/h9-17H,18-19H2,1-8H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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 572.76 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-3,6,24-trimethyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-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 168733060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).