1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide

C6H21Br2N5O — CID 19882725

IUPAC1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide
SMILESBr.Br.CN(C)CCC/N=C(\N)NN.O
InChIInChI=1S/C6H17N5.2BrH.H2O/c1-11(2)5-3-4-9-6(7)10-8;;;/h3-5,8H2,1-2H3,(H3,7,9,10);2*1H;1H2
InChIKeyWGDIOUAKIMRWJR-UHFFFAOYSA-N
MW339.08 g/mol
LogP-0.95
Rot. Bonds4

About 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide

1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide (PubChem CID 19882725) has the molecular formula C6H21Br2N5O and a molecular weight of 339.08 g/mol. Its IUPAC name is 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide.

Molecular Properties

Compound Name1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide
PubChem CID19882725
Molecular FormulaC6H21Br2N5O
Molecular Weight339.08 g/mol
Exact Mass337.01
IUPAC Name1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide
SMILESBr.Br.CN(C)CCC/N=C(\N)NN.O
InChIInChI=1S/C6H17N5.2BrH.H2O/c1-11(2)5-3-4-9-6(7)10-8;;;/h3-5,8H2,1-2H3,(H3,7,9,10);2*1H;1H2
InChIKeyWGDIOUAKIMRWJR-UHFFFAOYSA-N
XLogP-0.95
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.08
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide?
The IUPAC name of 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide (CID 19882725) is 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide.
What is the SMILES notation for 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide?
The canonical SMILES for 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide is Br.Br.CN(C)CCC/N=C(\N)NN.O.
What is the InChIKey of 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide?
The InChIKey is WGDIOUAKIMRWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N5.2BrH.H2O/c1-11(2)5-3-4-9-6(7)10-8;;;/h3-5,8H2,1-2H3,(H3,7,9,10);2*1H;1H2.
What are the key properties of 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide?
1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide has a molecular weight of 339.08 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[3-(dimethylamino)propyl]guanidine;hydrate;dihydrobromide is sourced from PubChem (CID 19882725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).