16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide

C25H21BrFNS2 — CID 10051615

IUPAC16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide
SMILESFCCc1ccc(C2(c3cccs3)CC3c4ccccc4C2c2cccc[n+]23)s1.[Br-]
InChIInChI=1S/C25H21FNS2.BrH/c26-13-12-17-10-11-23(29-17)25(22-9-5-15-28-22)16-21-18-6-1-2-7-19(18)24(25)20-8-3-4-14-27(20)21;/h1-11,14-15,21,24H,12-13,16H2;1H/q+1;/p-1
InChIKeyCTXSJNGALDVWFP-UHFFFAOYSA-M
MW498.49 g/mol
LogP3.04
Rot. Bonds4

About 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide

16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide (PubChem CID 10051615) has the molecular formula C25H21BrFNS2 and a molecular weight of 498.49 g/mol. Its IUPAC name is 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide.

Molecular Properties

Compound Name16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide
PubChem CID10051615
Molecular FormulaC25H21BrFNS2
Molecular Weight498.49 g/mol
Exact Mass497.03
IUPAC Name16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide
SMILESFCCc1ccc(C2(c3cccs3)CC3c4ccccc4C2c2cccc[n+]23)s1.[Br-]
InChIInChI=1S/C25H21FNS2.BrH/c26-13-12-17-10-11-23(29-17)25(22-9-5-15-28-22)16-21-18-6-1-2-7-19(18)24(25)20-8-3-4-14-27(20)21;/h1-11,14-15,21,24H,12-13,16H2;1H/q+1;/p-1
InChIKeyCTXSJNGALDVWFP-UHFFFAOYSA-M
XLogP3.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide?
The IUPAC name of 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide (CID 10051615) is 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide.
What is the SMILES notation for 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide?
The canonical SMILES for 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide is FCCc1ccc(C2(c3cccs3)CC3c4ccccc4C2c2cccc[n+]23)s1.[Br-].
What is the InChIKey of 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide?
The InChIKey is CTXSJNGALDVWFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21FNS2.BrH/c26-13-12-17-10-11-23(29-17)25(22-9-5-15-28-22)16-21-18-6-1-2-7-19(18)24(25)20-8-3-4-14-27(20)21;/h1-11,14-15,21,24H,12-13,16H2;1H/q+1;/p-1.
What are the key properties of 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide?
16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide has a molecular weight of 498.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[5-(2-fluoroethyl)thiophen-2-yl]-16-thiophen-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene bromide is sourced from PubChem (CID 10051615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).