2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid

C9H22N4O4S — CID 53298638

IUPAC2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid
SMILESNC(N)=NC[C@H]1CCCCCCN1.O=S(=O)(O)O
InChIInChI=1S/C9H20N4.H2O4S/c10-9(11)13-7-8-5-3-1-2-4-6-12-8;1-5(2,3)4/h8,12H,1-7H2,(H4,10,11,13);(H2,1,2,3,4)/t8-;/m1./s1
InChIKeyFKAIWDBDCWVRIG-DDWIOCJRSA-N
MW282.37 g/mol
LogP-0.47
Rot. Bonds2

About 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid

2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid (PubChem CID 53298638) has the molecular formula C9H22N4O4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid
PubChem CID53298638
Molecular FormulaC9H22N4O4S
Molecular Weight282.37 g/mol
Exact Mass282.14
IUPAC Name2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid
SMILESNC(N)=NC[C@H]1CCCCCCN1.O=S(=O)(O)O
InChIInChI=1S/C9H20N4.H2O4S/c10-9(11)13-7-8-5-3-1-2-4-6-12-8;1-5(2,3)4/h8,12H,1-7H2,(H4,10,11,13);(H2,1,2,3,4)/t8-;/m1./s1
InChIKeyFKAIWDBDCWVRIG-DDWIOCJRSA-N
XLogP-0.47
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-piperidin-2-yl]methyl]guanidine
CID 129452487
[(2S)-azepan-2-yl]methanol
CID 870731
[(2S)-azepan-2-yl]methanol;hydrochloride
CID 163198382
2-[(2R)-azepan-2-yl]acetic acid
CID 96634576
platinum;pyrrolidin-2-amine;sulfuric acid
CID 88607313
platinum;(2S)-pyrrolidin-2-amine;sulfuric acid
CID 88607385
2-(cyclopropylsulfonylmethyl)piperidine
CID 84671803
1-[(2R)-azepan-2-yl]propan-2-one
CID 97048950
[(2R)-piperidin-2-yl]methanamine;hydrochloride
CID 70654045
2-(fluoromethyl)azocane
CID 170142115
[(2S)-piperidin-2-yl]methanamine;dihydrochloride
CID 134690845
1-(piperidin-2-ylmethylsulfonyl)piperidine
CID 55151116

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid?
The IUPAC name of 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid (CID 53298638) is 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid is NC(N)=NC[C@H]1CCCCCCN1.O=S(=O)(O)O.
What is the InChIKey of 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid?
The InChIKey is FKAIWDBDCWVRIG-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H20N4.H2O4S/c10-9(11)13-7-8-5-3-1-2-4-6-12-8;1-5(2,3)4/h8,12H,1-7H2,(H4,10,11,13);(H2,1,2,3,4)/t8-;/m1./s1.
What are the key properties of 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid?
2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid has a molecular weight of 282.37 g/mol, XLogP of -0.47, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid is sourced from PubChem (CID 53298638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).