tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium

C34H30F18N7O3+ — CID 171057113

IUPACtris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
SMILESC[N+](CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H29F18N7O3/c1-59(5-2-53-26(60)56-23-11-17(29(35,36)37)8-18(12-23)30(38,39)40,6-3-54-27(61)57-24-13-19(31(41,42)43)9-20(14-24)32(44,45)46)7-4-55-28(62)58-25-15-21(33(47,48)49)10-22(16-25)34(50,51)52/h8-16H,2-7H2,1H3,(H5-,53,54,55,56,57,58,60,61,62)/p+1
InChIKeyKQDGGEZJMFSTDD-UHFFFAOYSA-O
MW926.62 g/mol
LogP10.01
Rot. Bonds12

About tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium

tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium (PubChem CID 171057113) has the molecular formula C34H30F18N7O3+ and a molecular weight of 926.62 g/mol. Its IUPAC name is tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium.

Molecular Properties

Compound Nametris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
PubChem CID171057113
Molecular FormulaC34H30F18N7O3+
Molecular Weight926.62 g/mol
Exact Mass926.21
IUPAC Nametris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
SMILESC[N+](CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H29F18N7O3/c1-59(5-2-53-26(60)56-23-11-17(29(35,36)37)8-18(12-23)30(38,39)40,6-3-54-27(61)57-24-13-19(31(41,42)43)9-20(14-24)32(44,45)46)7-4-55-28(62)58-25-15-21(33(47,48)49)10-22(16-25)34(50,51)52/h8-16H,2-7H2,1H3,(H5-,53,54,55,56,57,58,60,61,62)/p+1
InChIKeyKQDGGEZJMFSTDD-UHFFFAOYSA-O
XLogP10.01
TPSA123.39 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.62
LogP ≤ 510.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881416
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
CID 3702454
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428

Frequently Asked Questions

What is the IUPAC name of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium?
The IUPAC name of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium (CID 171057113) is tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium.
What is the SMILES notation for tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium?
The canonical SMILES for tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium is C[N+](CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium?
The InChIKey is KQDGGEZJMFSTDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29F18N7O3/c1-59(5-2-53-26(60)56-23-11-17(29(35,36)37)8-18(12-23)30(38,39)40,6-3-54-27(61)57-24-13-19(31(41,42)43)9-20(14-24)32(44,45)46)7-4-55-28(62)58-25-15-21(33(47,48)49)10-22(16-25)34(50,51)52/h8-16H,2-7H2,1H3,(H5-,53,54,55,56,57,58,60,61,62)/p+1.
What are the key properties of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium?
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium has a molecular weight of 926.62 g/mol, XLogP of 10.01, 12 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium is sourced from PubChem (CID 171057113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).