1-(diaminomethylidene)-2-heptan-3-ylguanidine

C9H21N5 — CID 18769921

IUPAC1-(diaminomethylidene)-2-heptan-3-ylguanidine
SMILESCCCCC(CC)/N=C(\N)N=C(N)N
InChIInChI=1S/C9H21N5/c1-3-5-6-7(4-2)13-9(12)14-8(10)11/h7H,3-6H2,1-2H3,(H6,10,11,12,13,14)
InChIKeyPECNSYKXJUFTQP-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.54
Rot. Bonds5

About 1-(diaminomethylidene)-2-heptan-3-ylguanidine

1-(diaminomethylidene)-2-heptan-3-ylguanidine (PubChem CID 18769921) has the molecular formula C9H21N5 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-heptan-3-ylguanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-heptan-3-ylguanidine
PubChem CID18769921
Molecular FormulaC9H21N5
Molecular Weight199.30 g/mol
Exact Mass199.18
IUPAC Name1-(diaminomethylidene)-2-heptan-3-ylguanidine
SMILESCCCCC(CC)/N=C(\N)N=C(N)N
InChIInChI=1S/C9H21N5/c1-3-5-6-7(4-2)13-9(12)14-8(10)11/h7H,3-6H2,1-2H3,(H6,10,11,12,13,14)
InChIKeyPECNSYKXJUFTQP-UHFFFAOYSA-N
XLogP0.54
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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 1-(diaminomethylidene)-2-heptan-3-ylguanidine?
The IUPAC name of 1-(diaminomethylidene)-2-heptan-3-ylguanidine (CID 18769921) is 1-(diaminomethylidene)-2-heptan-3-ylguanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-heptan-3-ylguanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-heptan-3-ylguanidine is CCCCC(CC)/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-heptan-3-ylguanidine?
The InChIKey is PECNSYKXJUFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5/c1-3-5-6-7(4-2)13-9(12)14-8(10)11/h7H,3-6H2,1-2H3,(H6,10,11,12,13,14).
What are the key properties of 1-(diaminomethylidene)-2-heptan-3-ylguanidine?
1-(diaminomethylidene)-2-heptan-3-ylguanidine has a molecular weight of 199.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-heptan-3-ylguanidine is sourced from PubChem (CID 18769921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).