6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C39H43F3NS+ — CID 168733580

IUPAC6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C39H43F3NS/c1-22(2)17-30-27-14-13-24(20-37(4,5)6)18-29(27)23(3)32-35-34-28(15-16-43(35)9)33-25(19-31(34)44-36(30)32)11-10-12-26(33)21-38(7,8)39(40,41)42/h10-16,18-19,22H,17,20-21H2,1-9H3/q+1
InChIKeyJEIKANFVSXRSQT-UHFFFAOYSA-N
MW614.84 g/mol
LogP11.33
Rot. Bonds5

About 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733580) has the molecular formula C39H43F3NS+ and a molecular weight of 614.84 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
PubChem CID168733580
Molecular FormulaC39H43F3NS+
Molecular Weight614.84 g/mol
Exact Mass614.31
IUPAC Name6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C39H43F3NS/c1-22(2)17-30-27-14-13-24(20-37(4,5)6)18-29(27)23(3)32-35-34-28(15-16-43(35)9)33-25(19-31(34)44-36(30)32)11-10-12-26(33)21-38(7,8)39(40,41)42/h10-16,18-19,22H,17,20-21H2,1-9H3/q+1
InChIKeyJEIKANFVSXRSQT-UHFFFAOYSA-N
XLogP11.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 511.33
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 6-(2,2-dimethylpropyl)-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(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 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168733580) is 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13.
What is the InChIKey of 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The InChIKey is JEIKANFVSXRSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3NS/c1-22(2)17-30-27-14-13-24(20-37(4,5)6)18-29(27)23(3)32-35-34-28(15-16-43(35)9)33-25(19-31(34)44-36(30)32)11-10-12-26(33)21-38(7,8)39(40,41)42/h10-16,18-19,22H,17,20-21H2,1-9H3/q+1.
What are the key properties of 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 614.84 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-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(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).