[dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium

C32H39F6N5O2+2 — CID 123268728

IUPAC[dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium
SMILESCc1cc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)ccc1[N+](C)(C)C(=O)[N+](C)(C)c1ccncn1
InChIInChI=1S/C32H39F6N5O2/c1-22-18-25(8-11-27(22)42(2,3)29(44)43(4,5)28-12-15-39-21-40-28)19-23-13-16-41(17-14-23)20-24-6-9-26(10-7-24)30(45,31(33,34)35)32(36,37)38/h6-12,15,18,21,23,45H,13-14,16-17,19-20H2,1-5H3/q+2
InChIKeyAJSWVDQRFOPNSC-UHFFFAOYSA-N
MW639.69 g/mol
LogP6.51
Rot. Bonds7

About [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium

[dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium (PubChem CID 123268728) has the molecular formula C32H39F6N5O2+2 and a molecular weight of 639.69 g/mol. Its IUPAC name is [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium.

Molecular Properties

Compound Name[dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium
PubChem CID123268728
Molecular FormulaC32H39F6N5O2+2
Molecular Weight639.69 g/mol
Exact Mass639.30
IUPAC Name[dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium
SMILESCc1cc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)ccc1[N+](C)(C)C(=O)[N+](C)(C)c1ccncn1
InChIInChI=1S/C32H39F6N5O2/c1-22-18-25(8-11-27(22)42(2,3)29(44)43(4,5)28-12-15-39-21-40-28)19-23-13-16-41(17-14-23)20-24-6-9-26(10-7-24)30(45,31(33,34)35)32(36,37)38/h6-12,15,18,21,23,45H,13-14,16-17,19-20H2,1-5H3/q+2
InChIKeyAJSWVDQRFOPNSC-UHFFFAOYSA-N
XLogP6.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium?
The IUPAC name of [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium (CID 123268728) is [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium.
What is the SMILES notation for [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium?
The canonical SMILES for [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium is Cc1cc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)ccc1[N+](C)(C)C(=O)[N+](C)(C)c1ccncn1.
What is the InChIKey of [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium?
The InChIKey is AJSWVDQRFOPNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F6N5O2/c1-22-18-25(8-11-27(22)42(2,3)29(44)43(4,5)28-12-15-39-21-40-28)19-23-13-16-41(17-14-23)20-24-6-9-26(10-7-24)30(45,31(33,34)35)32(36,37)38/h6-12,15,18,21,23,45H,13-14,16-17,19-20H2,1-5H3/q+2.
What are the key properties of [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium?
[dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium has a molecular weight of 639.69 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(pyrimidin-4-yl)azaniumyl]carbonyl-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-2-methylphenyl]-dimethylazanium is sourced from PubChem (CID 123268728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).