4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid

C23H27N3O7S — CID 20745105

IUPAC4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid
SMILESNC(N)=NCC1CCC(C(=O)Oc2ccc(-c3ccc(C(=O)O)c(CS(=O)(=O)O)c3)cc2)CC1
InChIInChI=1S/C23H27N3O7S/c24-23(25)26-12-14-1-3-16(4-2-14)22(29)33-19-8-5-15(6-9-19)17-7-10-20(21(27)28)18(11-17)13-34(30,31)32/h5-11,14,16H,1-4,12-13H2,(H,27,28)(H4,24,25,26)(H,30,31,32)
InChIKeySORUKEKBPUVPGT-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.42
Rot. Bonds8

About 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid

4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid (PubChem CID 20745105) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid
PubChem CID20745105
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid
SMILESNC(N)=NCC1CCC(C(=O)Oc2ccc(-c3ccc(C(=O)O)c(CS(=O)(=O)O)c3)cc2)CC1
InChIInChI=1S/C23H27N3O7S/c24-23(25)26-12-14-1-3-16(4-2-14)22(29)33-19-8-5-15(6-9-19)17-7-10-20(21(27)28)18(11-17)13-34(30,31)32/h5-11,14,16H,1-4,12-13H2,(H,27,28)(H4,24,25,26)(H,30,31,32)
InChIKeySORUKEKBPUVPGT-UHFFFAOYSA-N
XLogP2.42
TPSA182.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid 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

ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
CID 15549899
(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 67635943
3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride
CID 20745116
pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 70552227
[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen
CID 158025102
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 15581523
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
CID 3726379
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid?
The IUPAC name of 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid (CID 20745105) is 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid.
What is the SMILES notation for 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid?
The canonical SMILES for 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid is NC(N)=NCC1CCC(C(=O)Oc2ccc(-c3ccc(C(=O)O)c(CS(=O)(=O)O)c3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid?
The InChIKey is SORUKEKBPUVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c24-23(25)26-12-14-1-3-16(4-2-14)22(29)33-19-8-5-15(6-9-19)17-7-10-20(21(27)28)18(11-17)13-34(30,31)32/h5-11,14,16H,1-4,12-13H2,(H,27,28)(H4,24,25,26)(H,30,31,32).
What are the key properties of 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid?
4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid has a molecular weight of 489.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid is sourced from PubChem (CID 20745105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).