disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate

C31H30ClN7Na2O7S2 — CID 58777003

About disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate

disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate (PubChem CID 58777003) has the molecular formula C31H30ClN7Na2O7S2 and a molecular weight of 758.19 g/mol. Its IUPAC name is disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate
• PubChem CID: 58777003
• Molecular Formula: C31H30ClN7Na2O7S2
• Molecular Weight: 758.19 g/mol
• Exact Mass: 757.11
• IUPAC Name: disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate
• SMILES: CCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5)cc4)nc32)c(Cl)c1.[Na+].[Na+]
• InChI: InChI=1S/C31H32ClN7O7S2.2Na/c1-6-38(7-2)21-12-13-25(24(32)16-21)34-26-27(31(3,4)5)36-39-29(26)35-28(37-39)18-8-10-20(11-9-18)33-30(40)19-14-22(47(41,42)43)17-23(15-19)48(44,45)46;;/h8-17H,6-7H2,1-5H3,(H,33,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b34-26-
• InChIKey: YOBRAQNBUUBIGT-IQKNAWRNSA-L
• XLogP: -1.10
• TPSA: 202.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.19
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate?

The IUPAC name of disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate (CID 58777003) is disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate.

What is the SMILES notation for disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate?

The canonical SMILES for disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate is CCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5)cc4)nc32)c(Cl)c1.[Na+].[Na+].

What is the InChIKey of disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate?

The InChIKey is YOBRAQNBUUBIGT-IQKNAWRNSA-L. The full InChI is InChI=1S/C31H32ClN7O7S2.2Na/c1-6-38(7-2)21-12-13-25(24(32)16-21)34-26-27(31(3,4)5)36-39-29(26)35-28(37-39)18-8-10-20(11-9-18)33-30(40)19-14-22(47(41,42)43)17-23(15-19)48(44,45)46;;/h8-17H,6-7H2,1-5H3,(H,33,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b34-26-;;.

What are the key properties of disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate?

disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate has a molecular weight of 758.19 g/mol, XLogP of -1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate is sourced from PubChem (CID 58777003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).