3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate

C25H33F3N4O6 — CID 67268205

IUPAC3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H32N4O4.C2HF3O2/c1-4-18(28)11-6-5-7-12-19(25-21(29)15-27(2)3)22-24-14-20(26-22)16-9-8-10-17(13-16)23(30)31;3-2(4,5)1(6)7/h8-10,13-14,19H,4-7,11-12,15H2,1-3H3,(H,24,26)(H,25,29)(H,30,31);(H,6,7)/t19-;/m0./s1
InChIKeyFSGXLKQMLMTNLO-FYZYNONXSA-N
MW542.56 g/mol
LogP2.14
Rot. Bonds13

About 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate

3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 67268205) has the molecular formula C25H33F3N4O6 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID67268205
Molecular FormulaC25H33F3N4O6
Molecular Weight542.56 g/mol
Exact Mass542.24
IUPAC Name3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H32N4O4.C2HF3O2/c1-4-18(28)11-6-5-7-12-19(25-21(29)15-27(2)3)22-24-14-20(26-22)16-9-8-10-17(13-16)23(30)31;3-2(4,5)1(6)7/h8-10,13-14,19H,4-7,11-12,15H2,1-3H3,(H,24,26)(H,25,29)(H,30,31);(H,6,7)/t19-;/m0./s1
InChIKeyFSGXLKQMLMTNLO-FYZYNONXSA-N
XLogP2.14
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
3-[14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
CID 18694051
4-[(4-cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-benzoic acid
CID 24758272
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid
CID 118720987
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 118720995
2-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 118720998
3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
CID 118721000
2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 118721001
US10273222, Example 10
CID 90407322
4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
CID 164938164
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
CID 118720997
methyl3-(2-methyl-1H-imidazol-4-yl)benzoate
CID 39746324

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate (CID 67268205) is 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is FSGXLKQMLMTNLO-FYZYNONXSA-N. The full InChI is InChI=1S/C23H32N4O4.C2HF3O2/c1-4-18(28)11-6-5-7-12-19(25-21(29)15-27(2)3)22-24-14-20(26-22)16-9-8-10-17(13-16)23(30)31;3-2(4,5)1(6)7/h8-10,13-14,19H,4-7,11-12,15H2,1-3H3,(H,24,26)(H,25,29)(H,30,31);(H,6,7)/t19-;/m0./s1.
What are the key properties of 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 542.56 g/mol, XLogP of 2.14, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).