1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid

C9H22N6O3 — CID 176523620

IUPAC1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N/C(=N/CCC)NCCCC
InChIInChI=1S/C9H21N5.HNO3/c1-3-5-7-13-9(12-6-4-2)14-8(10)11;2-1(3)4/h3-7H2,1-2H3,(H5,10,11,12,13,14);(H,2,3,4)
InChIKeyUBEOMBSYQITHTB-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.28
Rot. Bonds5

About 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid

1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid (PubChem CID 176523620) has the molecular formula C9H22N6O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid.

Molecular Properties

Compound Name1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid
PubChem CID176523620
Molecular FormulaC9H22N6O3
Molecular Weight262.31 g/mol
Exact Mass262.18
IUPAC Name1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N/C(=N/CCC)NCCCC
InChIInChI=1S/C9H21N5.HNO3/c1-3-5-7-13-9(12-6-4-2)14-8(10)11;2-1(3)4/h3-7H2,1-2H3,(H5,10,11,12,13,14);(H,2,3,4)
InChIKeyUBEOMBSYQITHTB-UHFFFAOYSA-N
XLogP0.28
TPSA149.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-carbamimidoyl-2-methylguanidine
CID 176533702
2-butyl-1-carbamimidoylguanidine;nitric acid;hydrochloride
CID 176536553
2-butyl-1-carbamimidoyl-3-ethylguanidine
CID 176518606
1,2-dibutylguanidine;nitric acid
CID 161280098
1-[6-(diaminomethylideneamino)hexyl]guanidine;nitric acid
CID 176530052
3-carbamimidoyl-2-ethyl-1,1-dimethylguanidine;nitric acid
CID 176523622
3-carbamimidoyl-1,1,2-triethylguanidine;nitric acid
CID 176523607
1-carbamimidoyl-2-hexylguanidine
CID 176518657
2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
1-amino-3-hexyl-2-propylguanidine
CID 104886641
1-butyl-2-nitroguanidine
CID 135996675
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid?
The IUPAC name of 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid (CID 176523620) is 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid.
What is the SMILES notation for 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid?
The canonical SMILES for 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid is O=[N+]([O-])O.[H]/N=C(\N)N/C(=N/CCC)NCCCC.
What is the InChIKey of 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid?
The InChIKey is UBEOMBSYQITHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5.HNO3/c1-3-5-7-13-9(12-6-4-2)14-8(10)11;2-1(3)4/h3-7H2,1-2H3,(H5,10,11,12,13,14);(H,2,3,4).
What are the key properties of 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid?
1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid has a molecular weight of 262.31 g/mol, XLogP of 0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid is sourced from PubChem (CID 176523620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).