3-(diaminomethylidene)-1,1-dihexylguanidine

C14H31N5 — CID 19788241

IUPAC3-(diaminomethylidene)-1,1-dihexylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCCCCC)CCCCCC
InChIInChI=1S/C14H31N5/c1-3-5-7-9-11-19(12-10-8-6-4-2)14(17)18-13(15)16/h3-12H2,1-2H3,(H5,15,16,17,18)
InChIKeyAZCVKABGQCFGCN-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.66
Rot. Bonds10

About 3-(diaminomethylidene)-1,1-dihexylguanidine

3-(diaminomethylidene)-1,1-dihexylguanidine (PubChem CID 19788241) has the molecular formula C14H31N5 and a molecular weight of 269.44 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dihexylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dihexylguanidine
PubChem CID19788241
Molecular FormulaC14H31N5
Molecular Weight269.44 g/mol
Exact Mass269.26
IUPAC Name3-(diaminomethylidene)-1,1-dihexylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCCCCC)CCCCCC
InChIInChI=1S/C14H31N5/c1-3-5-7-9-11-19(12-10-8-6-4-2)14(17)18-13(15)16/h3-12H2,1-2H3,(H5,15,16,17,18)
InChIKeyAZCVKABGQCFGCN-UHFFFAOYSA-N
XLogP2.66
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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 3-(diaminomethylidene)-1,1-dihexylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1,1-dihexylguanidine (CID 19788241) is 3-(diaminomethylidene)-1,1-dihexylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dihexylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dihexylguanidine is [H]/N=C(\N=C(N)N)N(CCCCCC)CCCCCC.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dihexylguanidine?
The InChIKey is AZCVKABGQCFGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5/c1-3-5-7-9-11-19(12-10-8-6-4-2)14(17)18-13(15)16/h3-12H2,1-2H3,(H5,15,16,17,18).
What are the key properties of 3-(diaminomethylidene)-1,1-dihexylguanidine?
3-(diaminomethylidene)-1,1-dihexylguanidine has a molecular weight of 269.44 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dihexylguanidine is sourced from PubChem (CID 19788241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).