2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid

C8H20N6O3 — CID 176541851

IUPAC2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(N)/N=C(\N)NCCC(C)(C)C
InChIInChI=1S/C8H19N5.HNO3/c1-8(2,3)4-5-12-7(11)13-6(9)10;2-1(3)4/h4-5H2,1-3H3,(H6,9,10,11,12,13);(H,2,3,4)
InChIKeyWSMIXAZLAJGLAF-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.13
Rot. Bonds2

About 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid

2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid (PubChem CID 176541851) has the molecular formula C8H20N6O3 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid.

Molecular Properties

Compound Name2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid
PubChem CID176541851
Molecular FormulaC8H20N6O3
Molecular Weight248.29 g/mol
Exact Mass248.16
IUPAC Name2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(N)/N=C(\N)NCCC(C)(C)C
InChIInChI=1S/C8H19N5.HNO3/c1-8(2,3)4-5-12-7(11)13-6(9)10;2-1(3)4/h4-5H2,1-3H3,(H6,9,10,11,12,13);(H,2,3,4)
InChIKeyWSMIXAZLAJGLAF-UHFFFAOYSA-N
XLogP-0.13
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine
CID 59463868
1,2-dibutylguanidine;nitric acid
CID 161280098
1-[6-(diaminomethylideneamino)hexyl]guanidine;nitric acid
CID 176530052
2-butyl-1-carbamimidoylguanidine;nitric acid;hydrochloride
CID 176536553
azane;guanidine;bis(nitric acid)
CID 174540476
1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid
CID 176523620
2-(aminomethyl)-N-(3,3-dimethylbutyl)cyclopentane-1-carboxamide
CID 115747505
N'-carbamimidoylethanimidamide
CID 20603119
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
acetamide;guanidine;nitric acid
CID 173438373
1-[oxido(oxo)(15N)(15N)azaniumyl]guanidine
CID 135467050
3-carbamimidoyl-2-ethyl-1,1-dimethylguanidine;nitric acid
CID 176523622

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid?
The IUPAC name of 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid (CID 176541851) is 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid.
What is the SMILES notation for 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid?
The canonical SMILES for 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid is O=[N+]([O-])O.[H]/N=C(N)/N=C(\N)NCCC(C)(C)C.
What is the InChIKey of 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid?
The InChIKey is WSMIXAZLAJGLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.HNO3/c1-8(2,3)4-5-12-7(11)13-6(9)10;2-1(3)4/h4-5H2,1-3H3,(H6,9,10,11,12,13);(H,2,3,4).
What are the key properties of 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid?
2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid has a molecular weight of 248.29 g/mol, XLogP of -0.13, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid is sourced from PubChem (CID 176541851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).