[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium

C20H19Cl4N6O2Y- — CID 145498302

IUPAC[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium
SMILESC=C/C(Cl)=C(/Cl)N(C(=O)Nc1c(C)cc(Cl)cc1C(=O)N[N-]N(C)C)c1ncccc1Cl.[Y]
InChIInChI=1S/C20H19Cl4N6O2.Y/c1-5-14(22)17(24)30(18-15(23)7-6-8-25-18)20(32)26-16-11(2)9-12(21)10-13(16)19(31)27-28-29(3)4;/h5-10H,1H2,2-4H3,(H2,26,27,31,32);/q-1;/b17-14+;
InChIKeyZLXZECDZUDLQHU-KLSJZZFUSA-N
MW606.13 g/mol
LogP6.06
Rot. Bonds7

About [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium

[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium (PubChem CID 145498302) has the molecular formula C20H19Cl4N6O2Y- and a molecular weight of 606.13 g/mol. Its IUPAC name is [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium.

Molecular Properties

Compound Name[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium
PubChem CID145498302
Molecular FormulaC20H19Cl4N6O2Y-
Molecular Weight606.13 g/mol
Exact Mass603.94
IUPAC Name[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium
SMILESC=C/C(Cl)=C(/Cl)N(C(=O)Nc1c(C)cc(Cl)cc1C(=O)N[N-]N(C)C)c1ncccc1Cl.[Y]
InChIInChI=1S/C20H19Cl4N6O2.Y/c1-5-14(22)17(24)30(18-15(23)7-6-8-25-18)20(32)26-16-11(2)9-12(21)10-13(16)19(31)27-28-29(3)4;/h5-10H,1H2,2-4H3,(H2,26,27,31,32);/q-1;/b17-14+;
InChIKeyZLXZECDZUDLQHU-KLSJZZFUSA-N
XLogP6.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.13
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium?
The IUPAC name of [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium (CID 145498302) is [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium.
What is the SMILES notation for [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium?
The canonical SMILES for [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium is C=C/C(Cl)=C(/Cl)N(C(=O)Nc1c(C)cc(Cl)cc1C(=O)N[N-]N(C)C)c1ncccc1Cl.[Y].
What is the InChIKey of [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium?
The InChIKey is ZLXZECDZUDLQHU-KLSJZZFUSA-N. The full InChI is InChI=1S/C20H19Cl4N6O2.Y/c1-5-14(22)17(24)30(18-15(23)7-6-8-25-18)20(32)26-16-11(2)9-12(21)10-13(16)19(31)27-28-29(3)4;/h5-10H,1H2,2-4H3,(H2,26,27,31,32);/q-1;/b17-14+;.
What are the key properties of [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium?
[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium has a molecular weight of 606.13 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium is sourced from PubChem (CID 145498302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).