3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid

C25H25N5O7 — CID 71471331

IUPAC3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid
SMILESO=C(Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c1ccccc1O.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C21H14O7.C4H11N5/c22-16-10-4-1-7-13(16)20(25)28-18-12-6-3-9-15(18)21(26)27-17-11-5-2-8-14(17)19(23)24;1-9(2)4(7)8-3(5)6/h1-12,22H,(H,23,24);1-2H3,(H5,5,6,7,8)
InChIKeyJMTWBVYREMAHFS-UHFFFAOYSA-N
MW507.50 g/mol
LogP2.28
Rot. Bonds5

About 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid

3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid (PubChem CID 71471331) has the molecular formula C25H25N5O7 and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid
PubChem CID71471331
Molecular FormulaC25H25N5O7
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Name3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid
SMILESO=C(Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c1ccccc1O.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C21H14O7.C4H11N5/c22-16-10-4-1-7-13(16)20(25)28-18-12-6-3-9-15(18)21(26)27-17-11-5-2-8-14(17)19(23)24;1-9(2)4(7)8-3(5)6/h1-12,22H,(H,23,24);1-2H3,(H5,5,6,7,8)
InChIKeyJMTWBVYREMAHFS-UHFFFAOYSA-N
XLogP2.28
TPSA201.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
CID 123849287
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
CID 174418504
2-(5-chloro-2-hydroxybenzoyl)oxybenzoic acid
CID 54253001
3-(diaminomethylidene)-1,1-dimethylguanidine;2-hydroxypropanoic acid
CID 46892505
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164
[2-(2-hydroxyethoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 59101861
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid
CID 10290311

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid?
The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid (CID 71471331) is 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid is O=C(Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c1ccccc1O.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid?
The InChIKey is JMTWBVYREMAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O7.C4H11N5/c22-16-10-4-1-7-13(16)20(25)28-18-12-6-3-9-15(18)21(26)27-17-11-5-2-8-14(17)19(23)24;1-9(2)4(7)8-3(5)6/h1-12,22H,(H,23,24);1-2H3,(H5,5,6,7,8).
What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid?
3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid has a molecular weight of 507.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 71471331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).