2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride

C15H25ClN12O4 — CID 172929791

IUPAC2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride
SMILESCOc1ccc(C=O)o1.Cl.NC(N)=N/N=C/c1ccc(/C=N/N=C(N)N)o1.NN=C(N)N
InChIInChI=1S/C8H12N8O.C6H6O3.CH6N4.ClH/c9-7(10)15-13-3-5-1-2-6(17-5)4-14-16-8(11)12;1-8-6-3-2-5(4-7)9-6;2-1(3)5-4;/h1-4H,(H4,9,10,15)(H4,11,12,16);2-4H,1H3;4H2,(H4,2,3,5);1H/b13-3+,14-4+;;;
InChIKeyJDKCCEXNRHAEKC-WAIFUVTLSA-N
MW472.90 g/mol
LogP-1.85
Rot. Bonds6

About 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride

2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride (PubChem CID 172929791) has the molecular formula C15H25ClN12O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride
PubChem CID172929791
Molecular FormulaC15H25ClN12O4
Molecular Weight472.90 g/mol
Exact Mass472.18
IUPAC Name2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride
SMILESCOc1ccc(C=O)o1.Cl.NC(N)=N/N=C/c1ccc(/C=N/N=C(N)N)o1.NN=C(N)N
InChIInChI=1S/C8H12N8O.C6H6O3.CH6N4.ClH/c9-7(10)15-13-3-5-1-2-6(17-5)4-14-16-8(11)12;1-8-6-3-2-5(4-7)9-6;2-1(3)5-4;/h1-4H,(H4,9,10,15)(H4,11,12,16);2-4H,1H3;4H2,(H4,2,3,5);1H/b13-3+,14-4+;;;
InChIKeyJDKCCEXNRHAEKC-WAIFUVTLSA-N
XLogP-1.85
TPSA296.52 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 5-1.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride?
The IUPAC name of 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride (CID 172929791) is 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride.
What is the SMILES notation for 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride?
The canonical SMILES for 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride is COc1ccc(C=O)o1.Cl.NC(N)=N/N=C/c1ccc(/C=N/N=C(N)N)o1.NN=C(N)N.
What is the InChIKey of 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride?
The InChIKey is JDKCCEXNRHAEKC-WAIFUVTLSA-N. The full InChI is InChI=1S/C8H12N8O.C6H6O3.CH6N4.ClH/c9-7(10)15-13-3-5-1-2-6(17-5)4-14-16-8(11)12;1-8-6-3-2-5(4-7)9-6;2-1(3)5-4;/h1-4H,(H4,9,10,15)(H4,11,12,16);2-4H,1H3;4H2,(H4,2,3,5);1H/b13-3+,14-4+;;;.
What are the key properties of 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride?
2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride has a molecular weight of 472.90 g/mol, XLogP of -1.85, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoguanidine;2-[(E)-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine;5-methoxyfuran-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 172929791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).