methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium

C17H22N4O2VW-2 — CID 58653843

IUPACmethyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium
SMILESCOC(=O)[CH-]N[CH-]Cc1ccc(CCCCn2ccnn2)cc1.[V].[W]
InChIInChI=1S/C17H22N4O2.V.W/c1-23-17(22)14-18-10-9-16-7-5-15(6-8-16)4-2-3-12-21-13-11-19-20-21;;/h5-8,10-11,13-14,18H,2-4,9,12H2,1H3;;/q-2;;
InChIKeyHHOLHEHTZGZPDS-UHFFFAOYSA-N
MW549.17 g/mol
LogP1.92
Rot. Bonds10

About methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium

methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium (PubChem CID 58653843) has the molecular formula C17H22N4O2VW-2 and a molecular weight of 549.17 g/mol. Its IUPAC name is methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium.

Molecular Properties

Compound Namemethyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium
PubChem CID58653843
Molecular FormulaC17H22N4O2VW-2
Molecular Weight549.17 g/mol
Exact Mass549.07
IUPAC Namemethyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium
SMILESCOC(=O)[CH-]N[CH-]Cc1ccc(CCCCn2ccnn2)cc1.[V].[W]
InChIInChI=1S/C17H22N4O2.V.W/c1-23-17(22)14-18-10-9-16-7-5-15(6-8-16)4-2-3-12-21-13-11-19-20-21;;/h5-8,10-11,13-14,18H,2-4,9,12H2,1H3;;/q-2;;
InChIKeyHHOLHEHTZGZPDS-UHFFFAOYSA-N
XLogP1.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium?
The IUPAC name of methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium (CID 58653843) is methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium.
What is the SMILES notation for methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium?
The canonical SMILES for methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium is COC(=O)[CH-]N[CH-]Cc1ccc(CCCCn2ccnn2)cc1.[V].[W].
What is the InChIKey of methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium?
The InChIKey is HHOLHEHTZGZPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.V.W/c1-23-17(22)14-18-10-9-16-7-5-15(6-8-16)4-2-3-12-21-13-11-19-20-21;;/h5-8,10-11,13-14,18H,2-4,9,12H2,1H3;;/q-2;;.
What are the key properties of methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium?
methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium has a molecular weight of 549.17 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium is sourced from PubChem (CID 58653843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).