2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine

C9H20N6O — CID 87221784

IUPAC2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine
SMILESCCC(=O)C(CCCN=C(N)N)N=C(N)N
InChIInChI=1S/C9H20N6O/c1-2-7(16)6(15-9(12)13)4-3-5-14-8(10)11/h6H,2-5H2,1H3,(H4,10,11,14)(H4,12,13,15)
InChIKeyDWJJDFJPMNKFJJ-UHFFFAOYSA-N
MW228.30 g/mol
LogP-1.34
Rot. Bonds7

About 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine

2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine (PubChem CID 87221784) has the molecular formula C9H20N6O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine.

Molecular Properties

Compound Name2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine
PubChem CID87221784
Molecular FormulaC9H20N6O
Molecular Weight228.30 g/mol
Exact Mass228.17
IUPAC Name2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine
SMILESCCC(=O)C(CCCN=C(N)N)N=C(N)N
InChIInChI=1S/C9H20N6O/c1-2-7(16)6(15-9(12)13)4-3-5-14-8(10)11/h6H,2-5H2,1H3,(H4,10,11,14)(H4,12,13,15)
InChIKeyDWJJDFJPMNKFJJ-UHFFFAOYSA-N
XLogP-1.34
TPSA145.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine?
The IUPAC name of 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine (CID 87221784) is 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine.
What is the SMILES notation for 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine?
The canonical SMILES for 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine is CCC(=O)C(CCCN=C(N)N)N=C(N)N.
What is the InChIKey of 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine?
The InChIKey is DWJJDFJPMNKFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N6O/c1-2-7(16)6(15-9(12)13)4-3-5-14-8(10)11/h6H,2-5H2,1H3,(H4,10,11,14)(H4,12,13,15).
What are the key properties of 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine?
2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine has a molecular weight of 228.30 g/mol, XLogP of -1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]guanidine is sourced from PubChem (CID 87221784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).