10-(2,2-dimethylpropyl)-3,24-dimethyl-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

C35H35F3NS+ — CID 168732304

IUPAC10-(2,2-dimethylpropyl)-3,24-dimethyl-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)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C35H35F3NS/c1-20-23-13-8-9-14-24(23)26(19-33(2,3)4)32-28(20)31-30-25(15-16-39(31)7)29-21(17-27(30)40-32)11-10-12-22(29)18-34(5,6)35(36,37)38/h8-17H,18-19H2,1-7H3/q+1
InChIKeyBDEBNYQSQRZSRN-UHFFFAOYSA-N
MW558.73 g/mol
LogP10.13
Rot. Bonds3

About 10-(2,2-dimethylpropyl)-3,24-dimethyl-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

10-(2,2-dimethylpropyl)-3,24-dimethyl-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 168732304) has the molecular formula C35H35F3NS+ and a molecular weight of 558.73 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-3,24-dimethyl-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 Name10-(2,2-dimethylpropyl)-3,24-dimethyl-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 CID168732304
Molecular FormulaC35H35F3NS+
Molecular Weight558.73 g/mol
Exact Mass558.24
IUPAC Name10-(2,2-dimethylpropyl)-3,24-dimethyl-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)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C35H35F3NS/c1-20-23-13-8-9-14-24(23)26(19-33(2,3)4)32-28(20)31-30-25(15-16-39(31)7)29-21(17-27(30)40-32)11-10-12-22(29)18-34(5,6)35(36,37)38/h8-17H,18-19H2,1-7H3/q+1
InChIKeyBDEBNYQSQRZSRN-UHFFFAOYSA-N
XLogP10.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 510.13
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)-3,24-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-3,24-dimethyl-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 10-(2,2-dimethylpropyl)-3,24-dimethyl-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 168732304) is 10-(2,2-dimethylpropyl)-3,24-dimethyl-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 10-(2,2-dimethylpropyl)-3,24-dimethyl-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 10-(2,2-dimethylpropyl)-3,24-dimethyl-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)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13.
What is the InChIKey of 10-(2,2-dimethylpropyl)-3,24-dimethyl-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 BDEBNYQSQRZSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3NS/c1-20-23-13-8-9-14-24(23)26(19-33(2,3)4)32-28(20)31-30-25(15-16-39(31)7)29-21(17-27(30)40-32)11-10-12-22(29)18-34(5,6)35(36,37)38/h8-17H,18-19H2,1-7H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-3,24-dimethyl-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?
10-(2,2-dimethylpropyl)-3,24-dimethyl-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 558.73 g/mol, XLogP of 10.13, 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)-3,24-dimethyl-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 168732304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).