1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine

C13H21N3O4 — CID 54239187

IUPAC1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine
SMILES[H]N=C(N(CC1CO1)CC1CO1)N(CC1CO1)CC1CO1
InChIInChI=1S/C13H21N3O4/c14-13(15(1-9-5-17-9)2-10-6-18-10)16(3-11-7-19-11)4-12-8-20-12/h9-12,14H,1-8H2
InChIKeyQOUDBKVSLANHSI-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.88
Rot. Bonds8

About 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine

1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine (PubChem CID 54239187) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine
PubChem CID54239187
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine
SMILES[H]N=C(N(CC1CO1)CC1CO1)N(CC1CO1)CC1CO1
InChIInChI=1S/C13H21N3O4/c14-13(15(1-9-5-17-9)2-10-6-18-10)16(3-11-7-19-11)4-12-8-20-12/h9-12,14H,1-8H2
InChIKeyQOUDBKVSLANHSI-UHFFFAOYSA-N
XLogP-0.88
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-Tetrakis[(oxiran-2-yl)methyl]methanediamine
CID 20222647
1,1,2-Tris(oxiran-2-ylmethyl)guanidine;hydrochloride
CID 175551524
1,1,2-Tris(oxiran-2-ylmethyl)guanidine
CID 175551525

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine?
The IUPAC name of 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine (CID 54239187) is 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine.
What is the SMILES notation for 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine?
The canonical SMILES for 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine is [H]N=C(N(CC1CO1)CC1CO1)N(CC1CO1)CC1CO1.
What is the InChIKey of 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine?
The InChIKey is QOUDBKVSLANHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c14-13(15(1-9-5-17-9)2-10-6-18-10)16(3-11-7-19-11)4-12-8-20-12/h9-12,14H,1-8H2.
What are the key properties of 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine?
1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine has a molecular weight of 283.33 g/mol, XLogP of -0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrakis(oxiran-2-ylmethyl)guanidine is sourced from PubChem (CID 54239187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).