1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium

C12H18F3N3+2 — CID 2574894

IUPAC1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium
SMILESC[NH+]1CCCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C12H16F3N3/c1-17-5-2-6-18(8-7-17)11-4-3-10(9-16-11)12(13,14)15/h3-4,9H,2,5-8H2,1H3/p+2
InChIKeyLRNCSRQIHRGDOO-UHFFFAOYSA-P
MW261.29 g/mol
LogP0.24
Rot. Bonds1

About 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium

1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium (PubChem CID 2574894) has the molecular formula C12H18F3N3+2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium
PubChem CID2574894
Molecular FormulaC12H18F3N3+2
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium
SMILESC[NH+]1CCCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C12H16F3N3/c1-17-5-2-6-18(8-7-17)11-4-3-10(9-16-11)12(13,14)15/h3-4,9H,2,5-8H2,1H3/p+2
InChIKeyLRNCSRQIHRGDOO-UHFFFAOYSA-P
XLogP0.24
TPSA21.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium
CID 7210963
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7033043
2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
CID 9105881
methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate
CID 9288374
2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9240082
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea
CID 7222296
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
N'-[2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 9288222
7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 7998887
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 2533242
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium?
The IUPAC name of 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium (CID 2574894) is 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium.
What is the SMILES notation for 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium?
The canonical SMILES for 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium is C[NH+]1CCCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium?
The InChIKey is LRNCSRQIHRGDOO-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H16F3N3/c1-17-5-2-6-18(8-7-17)11-4-3-10(9-16-11)12(13,14)15/h3-4,9H,2,5-8H2,1H3/p+2.
What are the key properties of 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium?
1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium has a molecular weight of 261.29 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium is sourced from PubChem (CID 2574894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).