1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)

C30H26F12N4O8S4 — CID 161310533

IUPAC1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)c(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H26N2.2C2F6NO4S2/c1-20-17-21(2)26(22(3)18-20)28-15-11-25(12-16-28)24-9-13-27(14-10-24)19-23-7-5-4-6-8-23;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-18H,19H2,1-3H3;;/q+2;2*-1
InChIKeyVIVBYPSQUURVOH-UHFFFAOYSA-N
MW926.80 g/mol
LogP7.01
Rot. Bonds8

About 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)

1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide) (PubChem CID 161310533) has the molecular formula C30H26F12N4O8S4 and a molecular weight of 926.80 g/mol. Its IUPAC name is 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide).

Molecular Properties

Compound Name1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)
PubChem CID161310533
Molecular FormulaC30H26F12N4O8S4
Molecular Weight926.80 g/mol
Exact Mass926.04
IUPAC Name1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)c(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H26N2.2C2F6NO4S2/c1-20-17-21(2)26(22(3)18-20)28-15-11-25(12-16-28)24-9-13-27(14-10-24)19-23-7-5-4-6-8-23;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-18H,19H2,1-3H3;;/q+2;2*-1
InChIKeyVIVBYPSQUURVOH-UHFFFAOYSA-N
XLogP7.01
TPSA172.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.80
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
US9725436, Entry 3
CID 121481829
(E)-1-(ethylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine
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CID 118714848
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
CID 145962556
N-[2-fluoro-4-(4-fluorophenyl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 73352682
1-(Cyclopropylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)phenethyl)phenyl)piperazine
CID 121481826
1-(4-(3-Fluoro-5-(pyridin-4-yl)phenethyl)phenyl)-4-(trifluoromethyl sulfonyl)piperazine
CID 121481835
1-(Ethylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)phenethyl)phenyl)piperazine
CID 121481845
1-[4-[2-(3-Fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine
CID 122439281

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)?
The IUPAC name of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide) (CID 161310533) is 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide).
What is the SMILES notation for 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)?
The canonical SMILES for 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide) is Cc1cc(C)c(-[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)c(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)?
The InChIKey is VIVBYPSQUURVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2.2C2F6NO4S2/c1-20-17-21(2)26(22(3)18-20)28-15-11-25(12-16-28)24-9-13-27(14-10-24)19-23-7-5-4-6-8-23;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-18H,19H2,1-3H3;;/q+2;2*-1.
What are the key properties of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide)?
1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide) has a molecular weight of 926.80 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(bis(trifluoromethylsulfonyl)azanide) is sourced from PubChem (CID 161310533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).