[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten

C17H18N5O3W- — CID 59959764

IUPAC[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
SMILES[NH-]C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.[W]
InChIInChI=1S/C17H18N5O3.W/c18-14(16(24)25)8-10-4-6-12(7-5-10)21-15(23)11-2-1-3-13(9-11)22-17(19)20;/h1-7,9,14,18H,8H2,(H,21,23)(H,24,25)(H4,19,20,22);/q-1;
InChIKeyMISMTVBEAXZVHA-UHFFFAOYSA-N
MW524.20 g/mol
LogP1.89
Rot. Bonds6

About [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten

[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten (PubChem CID 59959764) has the molecular formula C17H18N5O3W- and a molecular weight of 524.20 g/mol. Its IUPAC name is [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten.

Molecular Properties

Compound Name[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
PubChem CID59959764
Molecular FormulaC17H18N5O3W-
Molecular Weight524.20 g/mol
Exact Mass524.09
IUPAC Name[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
SMILES[NH-]C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.[W]
InChIInChI=1S/C17H18N5O3.W/c18-14(16(24)25)8-10-4-6-12(7-5-10)21-15(23)11-2-1-3-13(9-11)22-17(19)20;/h1-7,9,14,18H,8H2,(H,21,23)(H,24,25)(H4,19,20,22);/q-1;
InChIKeyMISMTVBEAXZVHA-UHFFFAOYSA-N
XLogP1.89
TPSA154.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.20
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 20666964
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
CID 70098881
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
CID 135723165
(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 57472155

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten?
The IUPAC name of [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten (CID 59959764) is [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten.
What is the SMILES notation for [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten?
The canonical SMILES for [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten is [NH-]C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.[W].
What is the InChIKey of [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten?
The InChIKey is MISMTVBEAXZVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N5O3.W/c18-14(16(24)25)8-10-4-6-12(7-5-10)21-15(23)11-2-1-3-13(9-11)22-17(19)20;/h1-7,9,14,18H,8H2,(H,21,23)(H,24,25)(H4,19,20,22);/q-1;.
What are the key properties of [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten?
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten has a molecular weight of 524.20 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten is sourced from PubChem (CID 59959764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).