dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate

C38H41Cl2Li2N7O7S3 — CID 58587488

IUPACdilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate
SMILESCc1c(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(Nc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)nc(Nc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c1C(N)=O.[Li+].[Li+]
InChIInChI=1S/C38H43Cl2N7O7S3.2Li/c1-16(2)23-10-21(56(49,50)51)11-24(17(3)4)33(23)43-36-31(35(41)48)20(9)32(46-47-38-42-29-14-27(39)28(40)15-30(29)55-38)37(45-36)44-34-25(18(5)6)12-22(57(52,53)54)13-26(34)19(7)8;;/h10-19H,1-9H3,(H2,41,48)(H2,43,44,45)(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2/b47-46+;;
InChIKeyLHCFMYMKNGLZCF-RCGNIVPISA-L
MW888.78 g/mol
LogP4.62
Rot. Bonds13

About dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate

dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate (PubChem CID 58587488) has the molecular formula C38H41Cl2Li2N7O7S3 and a molecular weight of 888.78 g/mol. Its IUPAC name is dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namedilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate
PubChem CID58587488
Molecular FormulaC38H41Cl2Li2N7O7S3
Molecular Weight888.78 g/mol
Exact Mass887.19
IUPAC Namedilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate
SMILESCc1c(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(Nc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)nc(Nc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c1C(N)=O.[Li+].[Li+]
InChIInChI=1S/C38H43Cl2N7O7S3.2Li/c1-16(2)23-10-21(56(49,50)51)11-24(17(3)4)33(23)43-36-31(35(41)48)20(9)32(46-47-38-42-29-14-27(39)28(40)15-30(29)55-38)37(45-36)44-34-25(18(5)6)12-22(57(52,53)54)13-26(34)19(7)8;;/h10-19H,1-9H3,(H2,41,48)(H2,43,44,45)(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2/b47-46+;;
InChIKeyLHCFMYMKNGLZCF-RCGNIVPISA-L
XLogP4.62
TPSA232.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.78
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57901377
CID 57901377
CID 58587489
CID 58587489

Frequently Asked Questions

What is the IUPAC name of dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate?
The IUPAC name of dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate (CID 58587488) is dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate.
What is the SMILES notation for dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate?
The canonical SMILES for dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate is Cc1c(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(Nc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)nc(Nc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c1C(N)=O.[Li+].[Li+].
What is the InChIKey of dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate?
The InChIKey is LHCFMYMKNGLZCF-RCGNIVPISA-L. The full InChI is InChI=1S/C38H43Cl2N7O7S3.2Li/c1-16(2)23-10-21(56(49,50)51)11-24(17(3)4)33(23)43-36-31(35(41)48)20(9)32(46-47-38-42-29-14-27(39)28(40)15-30(29)55-38)37(45-36)44-34-25(18(5)6)12-22(57(52,53)54)13-26(34)19(7)8;;/h10-19H,1-9H3,(H2,41,48)(H2,43,44,45)(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2/b47-46+;;.
What are the key properties of dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate?
dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate has a molecular weight of 888.78 g/mol, XLogP of 4.62, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 58587488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).