dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate

C25H19Li2N7O11S2 — CID 140666096

IUPACdilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(C)=O)cc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Li+].[Li+]
InChIInChI=1S/C25H21N7O11S2.2Li/c1-12(33)27-17-9-19(20(43-2)10-18(17)30-28-13-3-5-14(6-4-13)32(35)36)31-29-16-8-7-15-21(44(37,38)39)11-22(45(40,41)42)24(26)23(15)25(16)34;;/h3-11,34H,26H2,1-2H3,(H,27,33)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b30-28+,31-29+;;
InChIKeyLBMBKYYJRPGMAN-DBHLKOEUSA-L
MW671.48 g/mol
LogP-1.35
Rot. Bonds9

About dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate

dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate (PubChem CID 140666096) has the molecular formula C25H19Li2N7O11S2 and a molecular weight of 671.48 g/mol. Its IUPAC name is dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namedilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate
PubChem CID140666096
Molecular FormulaC25H19Li2N7O11S2
Molecular Weight671.48 g/mol
Exact Mass671.09
IUPAC Namedilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(C)=O)cc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Li+].[Li+]
InChIInChI=1S/C25H21N7O11S2.2Li/c1-12(33)27-17-9-19(20(43-2)10-18(17)30-28-13-3-5-14(6-4-13)32(35)36)31-29-16-8-7-15-21(44(37,38)39)11-22(45(40,41)42)24(26)23(15)25(16)34;;/h3-11,34H,26H2,1-2H3,(H,27,33)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b30-28+,31-29+;;
InChIKeyLBMBKYYJRPGMAN-DBHLKOEUSA-L
XLogP-1.35
TPSA291.56 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.48
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate?
The IUPAC name of dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate (CID 140666096) is dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate.
What is the SMILES notation for dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate?
The canonical SMILES for dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(C)=O)cc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Li+].[Li+].
What is the InChIKey of dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate?
The InChIKey is LBMBKYYJRPGMAN-DBHLKOEUSA-L. The full InChI is InChI=1S/C25H21N7O11S2.2Li/c1-12(33)27-17-9-19(20(43-2)10-18(17)30-28-13-3-5-14(6-4-13)32(35)36)31-29-16-8-7-15-21(44(37,38)39)11-22(45(40,41)42)24(26)23(15)25(16)34;;/h3-11,34H,26H2,1-2H3,(H,27,33)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b30-28+,31-29+;;.
What are the key properties of dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate?
dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 671.48 g/mol, XLogP of -1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 140666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).