2-(4-nitramidobutyl)guanidine;hydrobromide

C5H14BrN5O2 — CID 86742058

IUPAC2-(4-nitramidobutyl)guanidine;hydrobromide
SMILESBr.NC(N)=NCCCCN[N+](=O)[O-]
InChIInChI=1S/C5H13N5O2.BrH/c6-5(7)8-3-1-2-4-9-10(11)12;/h9H,1-4H2,(H4,6,7,8);1H
InChIKeyLUOZANZVAIKNGM-UHFFFAOYSA-N
MW256.10 g/mol
LogP-0.60
Rot. Bonds6

About 2-(4-nitramidobutyl)guanidine;hydrobromide

2-(4-nitramidobutyl)guanidine;hydrobromide (PubChem CID 86742058) has the molecular formula C5H14BrN5O2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-(4-nitramidobutyl)guanidine;hydrobromide.

Molecular Properties

Compound Name2-(4-nitramidobutyl)guanidine;hydrobromide
PubChem CID86742058
Molecular FormulaC5H14BrN5O2
Molecular Weight256.10 g/mol
Exact Mass255.03
IUPAC Name2-(4-nitramidobutyl)guanidine;hydrobromide
SMILESBr.NC(N)=NCCCCN[N+](=O)[O-]
InChIInChI=1S/C5H13N5O2.BrH/c6-5(7)8-3-1-2-4-9-10(11)12;/h9H,1-4H2,(H4,6,7,8);1H
InChIKeyLUOZANZVAIKNGM-UHFFFAOYSA-N
XLogP-0.60
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-[6-(diaminomethylideneamino)hexyl]guanidine;nitric acid
CID 176530052
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
2-[7-(ethylamino)heptyl]guanidine
CID 10104259
2-[4-[(2-methyl-3-oxobutan-2-yl)amino]butyl]guanidine
CID 91298685
5-(diaminomethylideneamino)-2-nitramidopentanamide;2,3-dimethylbutane
CID 22928527
methyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate;hydrochloride
CID 18601581
2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990
[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate
CID 88668506
2-(4-aminobutyl)guanidine
CID 22560045
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;tris(nitric acid)
CID 86628840
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitramidobutyl)guanidine;hydrobromide?
The IUPAC name of 2-(4-nitramidobutyl)guanidine;hydrobromide (CID 86742058) is 2-(4-nitramidobutyl)guanidine;hydrobromide.
What is the SMILES notation for 2-(4-nitramidobutyl)guanidine;hydrobromide?
The canonical SMILES for 2-(4-nitramidobutyl)guanidine;hydrobromide is Br.NC(N)=NCCCCN[N+](=O)[O-].
What is the InChIKey of 2-(4-nitramidobutyl)guanidine;hydrobromide?
The InChIKey is LUOZANZVAIKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N5O2.BrH/c6-5(7)8-3-1-2-4-9-10(11)12;/h9H,1-4H2,(H4,6,7,8);1H.
What are the key properties of 2-(4-nitramidobutyl)guanidine;hydrobromide?
2-(4-nitramidobutyl)guanidine;hydrobromide has a molecular weight of 256.10 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitramidobutyl)guanidine;hydrobromide is sourced from PubChem (CID 86742058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).