N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate

C39H35N8O5S+ — CID 54608210

IUPACN,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate
SMILESC[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H26N8O2.C7H8O3S/c1-37-27(21-39-17-5-3-7-29(37)39)25-13-9-23(10-14-25)19-33-35-31(41)32(42)36-34-20-24-11-15-26(16-12-24)28-22-40-18-6-4-8-30(40)38(28)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1/b33-19+,34-20+;
InChIKeyHBLDPRRLQKBPOH-IBHFGPSZSA-O
MW727.83 g/mol
LogP3.67
Rot. Bonds7

About N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate

N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate (PubChem CID 54608210) has the molecular formula C39H35N8O5S+ and a molecular weight of 727.83 g/mol. Its IUPAC name is N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate.

Molecular Properties

Compound NameN,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate
PubChem CID54608210
Molecular FormulaC39H35N8O5S+
Molecular Weight727.83 g/mol
Exact Mass727.24
IUPAC NameN,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate
SMILESC[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H26N8O2.C7H8O3S/c1-37-27(21-39-17-5-3-7-29(37)39)25-13-9-23(10-14-25)19-33-35-31(41)32(42)36-34-20-24-11-15-26(16-12-24)28-22-40-18-6-4-8-30(40)38(28)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1/b33-19+,34-20+;
InChIKeyHBLDPRRLQKBPOH-IBHFGPSZSA-O
XLogP3.67
TPSA156.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 45281151
1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine
CID 135484886
N-(2-bromophenyl)-N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6273720
N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6248388
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 6261906
N-(benzylideneamino)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3423617
N-(benzylideneamino)-2-methyliminopropanamide
CID 123683889
2-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 5405615
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate?
The IUPAC name of N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate (CID 54608210) is N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate.
What is the SMILES notation for N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate?
The canonical SMILES for N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate is C[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate?
The InChIKey is HBLDPRRLQKBPOH-IBHFGPSZSA-O. The full InChI is InChI=1S/C32H26N8O2.C7H8O3S/c1-37-27(21-39-17-5-3-7-29(37)39)25-13-9-23(10-14-25)19-33-35-31(41)32(42)36-34-20-24-11-15-26(16-12-24)28-22-40-18-6-4-8-30(40)38(28)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1/b33-19+,34-20+;.
What are the key properties of N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate?
N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate has a molecular weight of 727.83 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate is sourced from PubChem (CID 54608210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).