3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C34H33F3NS+ — CID 168732494

IUPAC3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C34H33F3NS/c1-19(2)16-26-24-13-8-7-12-23(24)20(3)28-31-30-25(14-15-38(31)6)29-21(17-27(30)39-32(26)28)10-9-11-22(29)18-33(4,5)34(35,36)37/h7-15,17,19H,16,18H2,1-6H3/q+1
InChIKeyNATLRXPXFFRDLG-UHFFFAOYSA-N
MW544.71 g/mol
LogP9.74
Rot. Bonds4

About 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168732494) has the molecular formula C34H33F3NS+ and a molecular weight of 544.71 g/mol. Its IUPAC name is 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
PubChem CID168732494
Molecular FormulaC34H33F3NS+
Molecular Weight544.71 g/mol
Exact Mass544.23
IUPAC Name3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C34H33F3NS/c1-19(2)16-26-24-13-8-7-12-23(24)20(3)28-31-30-25(14-15-38(31)6)29-21(17-27(30)39-32(26)28)10-9-11-22(29)18-33(4,5)34(35,36)37/h7-15,17,19H,16,18H2,1-6H3/q+1
InChIKeyNATLRXPXFFRDLG-UHFFFAOYSA-N
XLogP9.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 59.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168732494) is 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13.
What is the InChIKey of 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The InChIKey is NATLRXPXFFRDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3NS/c1-19(2)16-26-24-13-8-7-12-23(24)20(3)28-31-30-25(14-15-38(31)6)29-21(17-27(30)39-32(26)28)10-9-11-22(29)18-33(4,5)34(35,36)37/h7-15,17,19H,16,18H2,1-6H3/q+1.
What are the key properties of 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 544.71 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-dimethyl-10-(2-methylpropyl)-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),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).