[amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine

C3H14N6O3+2 — CID 170842941

IUPAC[amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine
SMILESNC(=[NH2+])[NH3+].O=C(O)O.[H]N=C(N)N
InChIInChI=1S/2CH5N3.CH2O3/c3*2-1(3)4/h2*(H5,2,3,4);(H2,2,3,4)/p+2
InChIKeySTIAPHVBRDNOAJ-UHFFFAOYSA-P
MW182.18 g/mol
LogP-4.64
Rot. Bonds

About [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine

[amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine (PubChem CID 170842941) has the molecular formula C3H14N6O3+2 and a molecular weight of 182.18 g/mol. Its IUPAC name is [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine.

Molecular Properties

Compound Name[amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine
PubChem CID170842941
Molecular FormulaC3H14N6O3+2
Molecular Weight182.18 g/mol
Exact Mass182.11
IUPAC Name[amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine
SMILESNC(=[NH2+])[NH3+].O=C(O)O.[H]N=C(N)N
InChIInChI=1S/2CH5N3.CH2O3/c3*2-1(3)4/h2*(H5,2,3,4);(H2,2,3,4)/p+2
InChIKeySTIAPHVBRDNOAJ-UHFFFAOYSA-P
XLogP-4.64
TPSA212.67 Ų
H-Bond Donors8
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500182.18
LogP ≤ 5-4.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175041207
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CID 18698242

Frequently Asked Questions

What is the IUPAC name of [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine?
The IUPAC name of [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine (CID 170842941) is [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine.
What is the SMILES notation for [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine?
The canonical SMILES for [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine is NC(=[NH2+])[NH3+].O=C(O)O.[H]N=C(N)N.
What is the InChIKey of [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine?
The InChIKey is STIAPHVBRDNOAJ-UHFFFAOYSA-P. The full InChI is InChI=1S/2CH5N3.CH2O3/c3*2-1(3)4/h2*(H5,2,3,4);(H2,2,3,4)/p+2.
What are the key properties of [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine?
[amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine has a molecular weight of 182.18 g/mol, XLogP of -4.64, 0 rotatable bonds, 8 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(azaniumylidene)methyl]azanium;carbonic acid;guanidine is sourced from PubChem (CID 170842941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).