trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium

C24H31F3N7O2S+ — CID 118266029

IUPACtrimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium
SMILESC[N+](C)(C)CCN1CCC(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C24H31F3N7O2S/c1-34(2,3)15-14-33-12-10-17(11-13-33)16-4-6-18(7-5-16)19-8-9-20(24(25,26)27)22(37(28,35)36)21(19)23-29-31-32-30-23/h4-9,17H,10-15H2,1-3H3,(H2,28,35,36)(H,29,30,31,32)/q+1
InChIKeyUCKLRNHPKJTRDY-UHFFFAOYSA-N
MW538.62 g/mol
LogP3.09
Rot. Bonds7

About trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium

trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium (PubChem CID 118266029) has the molecular formula C24H31F3N7O2S+ and a molecular weight of 538.62 g/mol. Its IUPAC name is trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium
PubChem CID118266029
Molecular FormulaC24H31F3N7O2S+
Molecular Weight538.62 g/mol
Exact Mass538.22
IUPAC Nametrimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium
SMILESC[N+](C)(C)CCN1CCC(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C24H31F3N7O2S/c1-34(2,3)15-14-33-12-10-17(11-13-33)16-4-6-18(7-5-16)19-8-9-20(24(25,26)27)22(37(28,35)36)21(19)23-29-31-32-30-23/h4-9,17H,10-15H2,1-3H3,(H2,28,35,36)(H,29,30,31,32)/q+1
InChIKeyUCKLRNHPKJTRDY-UHFFFAOYSA-N
XLogP3.09
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium?
The IUPAC name of trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium (CID 118266029) is trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium is C[N+](C)(C)CCN1CCC(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium?
The InChIKey is UCKLRNHPKJTRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N7O2S/c1-34(2,3)15-14-33-12-10-17(11-13-33)16-4-6-18(7-5-16)19-8-9-20(24(25,26)27)22(37(28,35)36)21(19)23-29-31-32-30-23/h4-9,17H,10-15H2,1-3H3,(H2,28,35,36)(H,29,30,31,32)/q+1.
What are the key properties of trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium?
trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium has a molecular weight of 538.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]ethyl]azanium is sourced from PubChem (CID 118266029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).