3,24-dimethyl-6,10-bis(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

C38H41F3NS+ — CID 168733097

IUPAC3,24-dimethyl-6,10-bis(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)cc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C38H41F3NS/c1-21(2)16-24-12-13-27-29(18-24)23(5)32-35-34-28(14-15-42(35)8)33-25(19-31(34)43-36(32)30(27)17-22(3)4)10-9-11-26(33)20-37(6,7)38(39,40)41/h9-15,18-19,21-22H,16-17,20H2,1-8H3/q+1
InChIKeyGTYCXIIEHWJZNX-UHFFFAOYSA-N
MW600.81 g/mol
LogP10.94
Rot. Bonds6

About 3,24-dimethyl-6,10-bis(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

3,24-dimethyl-6,10-bis(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 168733097) has the molecular formula C38H41F3NS+ and a molecular weight of 600.81 g/mol. Its IUPAC name is 3,24-dimethyl-6,10-bis(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 Name3,24-dimethyl-6,10-bis(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 CID168733097
Molecular FormulaC38H41F3NS+
Molecular Weight600.81 g/mol
Exact Mass600.29
IUPAC Name3,24-dimethyl-6,10-bis(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)cc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C38H41F3NS/c1-21(2)16-24-12-13-27-29(18-24)23(5)32-35-34-28(14-15-42(35)8)33-25(19-31(34)43-36(32)30(27)17-22(3)4)10-9-11-26(33)20-37(6,7)38(39,40)41/h9-15,18-19,21-22H,16-17,20H2,1-8H3/q+1
InChIKeyGTYCXIIEHWJZNX-UHFFFAOYSA-N
XLogP10.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 510.94
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 3,24-dimethyl-6,10-bis(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,24-dimethyl-6,10-bis(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 3,24-dimethyl-6,10-bis(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 168733097) is 3,24-dimethyl-6,10-bis(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 3,24-dimethyl-6,10-bis(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 3,24-dimethyl-6,10-bis(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)cc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13.
What is the InChIKey of 3,24-dimethyl-6,10-bis(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 GTYCXIIEHWJZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3NS/c1-21(2)16-24-12-13-27-29(18-24)23(5)32-35-34-28(14-15-42(35)8)33-25(19-31(34)43-36(32)30(27)17-22(3)4)10-9-11-26(33)20-37(6,7)38(39,40)41/h9-15,18-19,21-22H,16-17,20H2,1-8H3/q+1.
What are the key properties of 3,24-dimethyl-6,10-bis(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?
3,24-dimethyl-6,10-bis(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 600.81 g/mol, XLogP of 10.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-dimethyl-6,10-bis(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 168733097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).