(diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate

C6H14N6O2 — CID 138543862

IUPAC(diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate
SMILESNC(N)=NCCCC(=O)ON=C(N)N
InChIInChI=1S/C6H14N6O2/c7-5(8)11-3-1-2-4(13)14-12-6(9)10/h1-3H2,(H4,7,8,11)(H4,9,10,12)
InChIKeyJTNZHHITCWGWEN-UHFFFAOYSA-N
MW202.22 g/mol
LogP-2.23
Rot. Bonds5

About (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate

(diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate (PubChem CID 138543862) has the molecular formula C6H14N6O2 and a molecular weight of 202.22 g/mol. Its IUPAC name is (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate.

Molecular Properties

Compound Name(diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate
PubChem CID138543862
Molecular FormulaC6H14N6O2
Molecular Weight202.22 g/mol
Exact Mass202.12
IUPAC Name(diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate
SMILESNC(N)=NCCCC(=O)ON=C(N)N
InChIInChI=1S/C6H14N6O2/c7-5(8)11-3-1-2-4(13)14-12-6(9)10/h1-3H2,(H4,7,8,11)(H4,9,10,12)
InChIKeyJTNZHHITCWGWEN-UHFFFAOYSA-N
XLogP-2.23
TPSA155.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 156592344
CID 156592344
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
bis[[amino-(diaminomethylideneamino)methylidene]amino] hexanedioate;hydrochloride
CID 175018028
2-(diaminomethylideneamino)ethyl butanoate
CID 121338595
2-(5-amino-4-oxohexyl)guanidine
CID 91573450
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
CID 83034898
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
CID 158146578
2-(5-oxoheptyl)guanidine
CID 89070451
2-[2-(diaminomethylideneamino)ethyl]guanidine
CID 25831
6-(diaminomethylideneamino)hexanoic acid;methyl 2-(diaminomethylideneamino)acetate
CID 87620190
3-(diaminomethylideneamino)propyl methyl carbonate
CID 121342471

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate?
The IUPAC name of (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate (CID 138543862) is (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate.
What is the SMILES notation for (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate?
The canonical SMILES for (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate is NC(N)=NCCCC(=O)ON=C(N)N.
What is the InChIKey of (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate?
The InChIKey is JTNZHHITCWGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N6O2/c7-5(8)11-3-1-2-4(13)14-12-6(9)10/h1-3H2,(H4,7,8,11)(H4,9,10,12).
What are the key properties of (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate?
(diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate has a molecular weight of 202.22 g/mol, XLogP of -2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 4-(diaminomethylideneamino)butanoate is sourced from PubChem (CID 138543862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).