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

C45H39N8O5S+ — CID 45281151

IUPAC1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
SMILESC[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C38H30N8O2.C7H8O3S/c1-43-33(25-45-21-5-3-7-35(43)45)29-13-9-27(10-14-29)23-39-41-37(47)31-17-19-32(20-18-31)38(48)42-40-24-28-11-15-30(16-12-28)34-26-46-22-6-4-8-36(46)44(34)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-26H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1
InChIKeyGZDVTXZHQNWUEQ-UHFFFAOYSA-O
MW803.93 g/mol
LogP5.60
Rot. Bonds9

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

1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate (PubChem CID 45281151) has the molecular formula C45H39N8O5S+ and a molecular weight of 803.93 g/mol. Its IUPAC name is 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
PubChem CID45281151
Molecular FormulaC45H39N8O5S+
Molecular Weight803.93 g/mol
Exact Mass803.28
IUPAC Name1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
SMILESC[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C38H30N8O2.C7H8O3S/c1-43-33(25-45-21-5-3-7-35(43)45)29-13-9-27(10-14-29)23-39-41-37(47)31-17-19-32(20-18-31)38(48)42-40-24-28-11-15-30(16-12-28)34-26-46-22-6-4-8-36(46)44(34)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-26H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1
InChIKeyGZDVTXZHQNWUEQ-UHFFFAOYSA-O
XLogP5.60
TPSA156.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate with MolForge

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Related Compounds

N,N'-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]oxamide;4-methylbenzenesulfonate
CID 54608210
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
N-(benzylideneamino)-4-[4-[(benzylideneamino)carbamoyl]phenyl]sulfonylbenzamide
CID 4301325
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
4-[methyl(methylsulfonyl)amino]-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 126126939
4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 913551
1,3-bis[(E)-[4-(6-chloro-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]guanidine
CID 135484886
2-[(4-fluorobenzoyl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107441
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 136661498

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The IUPAC name of 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) is 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate.
What is the SMILES notation for 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The canonical SMILES for 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate is C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The InChIKey is GZDVTXZHQNWUEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H30N8O2.C7H8O3S/c1-43-33(25-45-21-5-3-7-35(43)45)29-13-9-27(10-14-29)23-39-41-37(47)31-17-19-32(20-18-31)38(48)42-40-24-28-11-15-30(16-12-28)34-26-46-22-6-4-8-36(46)44(34)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-26H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1.
What are the key properties of 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate has a molecular weight of 803.93 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate is sourced from PubChem (CID 45281151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).