3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

C33H31F3NS+ — CID 168733429

IUPAC3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(C(C)C)c3ccccc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C33H31F3NS/c1-18(2)27-23-12-8-7-11-21(23)19(3)28-30-29-24(14-15-37(30)6)22-13-9-10-20(17-32(4,5)33(34,35)36)25(22)16-26(29)38-31(27)28/h7-16,18H,17H2,1-6H3/q+1
InChIKeyFPBLEHYWCKIKSG-UHFFFAOYSA-N
MW530.68 g/mol
LogP9.67
Rot. Bonds3

About 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (PubChem CID 168733429) has the molecular formula C33H31F3NS+ and a molecular weight of 530.68 g/mol. Its IUPAC name is 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
PubChem CID168733429
Molecular FormulaC33H31F3NS+
Molecular Weight530.68 g/mol
Exact Mass530.21
IUPAC Name3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(C(C)C)c3ccccc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C33H31F3NS/c1-18(2)27-23-12-8-7-11-21(23)19(3)28-30-29-24(14-15-37(30)6)22-13-9-10-20(17-32(4,5)33(34,35)36)25(22)16-26(29)38-31(27)28/h7-16,18H,17H2,1-6H3/q+1
InChIKeyFPBLEHYWCKIKSG-UHFFFAOYSA-N
XLogP9.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 59.67
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-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (CID 168733429) is 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(C(C)C)c3ccccc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13.
What is the InChIKey of 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The InChIKey is FPBLEHYWCKIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3NS/c1-18(2)27-23-12-8-7-11-21(23)19(3)28-30-29-24(14-15-37(30)6)22-13-9-10-20(17-32(4,5)33(34,35)36)25(22)16-26(29)38-31(27)28/h7-16,18H,17H2,1-6H3/q+1.
What are the key properties of 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene has a molecular weight of 530.68 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-dimethyl-10-propan-2-yl-16-(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),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168733429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).