1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide

C40H36N8O4+2 — CID 5478087

IUPAC1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide
SMILESCn1c(COc2ccc(/C=N\NC(=O)c3cccc(C(=O)N/N=C\c4ccc(OCc5c[n+]6ccccc6n5C)cc4)c3)cc2)c[n+]2ccccc12
InChIInChI=1S/C40H34N8O4/c1-45-33(25-47-20-5-3-10-37(45)47)27-51-35-16-12-29(13-17-35)23-41-43-39(49)31-8-7-9-32(22-31)40(50)44-42-24-30-14-18-36(19-15-30)52-28-34-26-48-21-6-4-11-38(48)46(34)2/h3-26H,27-28H2,1-2H3/p+2/b41-23-,42-24-
InChIKeyAOXPTUJKPQEOPV-GVRDMIKJSA-P
MW692.78 g/mol
LogP4.53
Rot. Bonds12

About 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide

1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide (PubChem CID 5478087) has the molecular formula C40H36N8O4+2 and a molecular weight of 692.78 g/mol. Its IUPAC name is 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide
PubChem CID5478087
Molecular FormulaC40H36N8O4+2
Molecular Weight692.78 g/mol
Exact Mass692.28
IUPAC Name1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide
SMILESCn1c(COc2ccc(/C=N\NC(=O)c3cccc(C(=O)N/N=C\c4ccc(OCc5c[n+]6ccccc6n5C)cc4)c3)cc2)c[n+]2ccccc12
InChIInChI=1S/C40H34N8O4/c1-45-33(25-47-20-5-3-10-37(45)47)27-51-35-16-12-29(13-17-35)23-41-43-39(49)31-8-7-9-32(22-31)40(50)44-42-24-30-14-18-36(19-15-30)52-28-34-26-48-21-6-4-11-38(48)46(34)2/h3-26H,27-28H2,1-2H3/p+2/b41-23-,42-24-
InChIKeyAOXPTUJKPQEOPV-GVRDMIKJSA-P
XLogP4.53
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide 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

1-[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;chloride;hydrochloride
CID 54602005
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
CID 53318129
3-amino-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110512199
3-fluoro-N-[[4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]benzamide
CID 5103936
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5332284
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6089080
3-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 94847752
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-iodobenzamide
CID 94847954
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 90643398
3-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 41168201
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide (CID 5478087) is 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide is Cn1c(COc2ccc(/C=N\NC(=O)c3cccc(C(=O)N/N=C\c4ccc(OCc5c[n+]6ccccc6n5C)cc4)c3)cc2)c[n+]2ccccc12.
What is the InChIKey of 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide?
The InChIKey is AOXPTUJKPQEOPV-GVRDMIKJSA-P. The full InChI is InChI=1S/C40H34N8O4/c1-45-33(25-47-20-5-3-10-37(45)47)27-51-35-16-12-29(13-17-35)23-41-43-39(49)31-8-7-9-32(22-31)40(50)44-42-24-30-14-18-36(19-15-30)52-28-34-26-48-21-6-4-11-38(48)46(34)2/h3-26H,27-28H2,1-2H3/p+2/b41-23-,42-24-.
What are the key properties of 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide?
1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide has a molecular weight of 692.78 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 5478087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).