2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate

C32H33F3N6O4 — CID 87331507

IUPAC2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cn1nnc2ccccc21)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H32N6O2.C2HF3O2/c1-2-24(37)12-4-3-5-14-26(32-29(38)20-36-28-15-9-8-13-25(28)34-35-36)30-31-19-27(33-30)23-17-16-21-10-6-7-11-22(21)18-23;3-2(4,5)1(6)7/h6-11,13,15-19,26H,2-5,12,14,20H2,1H3,(H,31,33)(H,32,38);(H,6,7)/t26-;/m0./s1
InChIKeyKMZZIUJUWYNILQ-SNYZSRNZSA-N
MW622.65 g/mol
LogP3.27
Rot. Bonds12

About 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate

2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 87331507) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
PubChem CID87331507
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC Name2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cn1nnc2ccccc21)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H32N6O2.C2HF3O2/c1-2-24(37)12-4-3-5-14-26(32-29(38)20-36-28-15-9-8-13-25(28)34-35-36)30-31-19-27(33-30)23-17-16-21-10-6-7-11-22(21)18-23;3-2(4,5)1(6)7/h6-11,13,15-19,26H,2-5,12,14,20H2,1H3,(H,31,33)(H,32,38);(H,6,7)/t26-;/m0./s1
InChIKeyKMZZIUJUWYNILQ-SNYZSRNZSA-N
XLogP3.27
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate (CID 87331507) is 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cn1nnc2ccccc21)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The InChIKey is KMZZIUJUWYNILQ-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H32N6O2.C2HF3O2/c1-2-24(37)12-4-3-5-14-26(32-29(38)20-36-28-15-9-8-13-25(28)34-35-36)30-31-19-27(33-30)23-17-16-21-10-6-7-11-22(21)18-23;3-2(4,5)1(6)7/h6-11,13,15-19,26H,2-5,12,14,20H2,1H3,(H,31,33)(H,32,38);(H,6,7)/t26-;/m0./s1.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 622.65 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).