2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid

C14H22ClN5O7 — CID 174811777

IUPAC2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)cc1.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H10ClN5.C6H12O7/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-4H,(H6,10,11,12,13,14);2-5,7-11H,1H2,(H,12,13)
InChIKeyXDWLWUMEXGGYQA-UHFFFAOYSA-N
MW407.81 g/mol
LogP-2.93
Rot. Bonds6

About 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid

2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 174811777) has the molecular formula C14H22ClN5O7 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID174811777
Molecular FormulaC14H22ClN5O7
Molecular Weight407.81 g/mol
Exact Mass407.12
IUPAC Name2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)cc1.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H10ClN5.C6H12O7/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-4H,(H6,10,11,12,13,14);2-5,7-11H,1H2,(H,12,13)
InChIKeyXDWLWUMEXGGYQA-UHFFFAOYSA-N
XLogP-2.93
TPSA241.23 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 5-2.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid (CID 174811777) is 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid is NC(N)=N/C(N)=N/c1ccc(Cl)cc1.O=C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is XDWLWUMEXGGYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5.C6H12O7/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-4H,(H6,10,11,12,13,14);2-5,7-11H,1H2,(H,12,13).
What are the key properties of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid?
2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 407.81 g/mol, XLogP of -2.93, 6 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 174811777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).