2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate

C10H24N4O4S — CID 56927696

IUPAC2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate
SMILESNC(N)=NCCN1CCCCCCC1.O=S(=O)([O-])[O-].[H+].[H+]
InChIInChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)
InChIKeyYUFWAVFNITUSHI-UHFFFAOYSA-N
MW296.39 g/mol
LogP-0.59
Rot. Bonds3

About 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate

2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate (PubChem CID 56927696) has the molecular formula C10H24N4O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate.

Molecular Properties

Compound Name2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate
PubChem CID56927696
Molecular FormulaC10H24N4O4S
Molecular Weight296.39 g/mol
Exact Mass296.15
IUPAC Name2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate
SMILESNC(N)=NCCN1CCCCCCC1.O=S(=O)([O-])[O-].[H+].[H+]
InChIInChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)
InChIKeyYUFWAVFNITUSHI-UHFFFAOYSA-N
XLogP-0.59
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Guanethidine
CID 3518
Guanethidine Monosulfate
CID 86471
Dtxcid5026966
CID 60196261
Guanethidine bisulfate
CID 56927690
2-(Azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid
CID 170842953
2-[2-(Azocan-1-yl)ethyl]guanidine;sulfuric acid;hydrochloride
CID 19013736
N'-[2-(azocan-1-yl)ethyl]-2,2-dioxo-1,3,2,4-dioxathiazetidine-4-carboximidamide
CID 140617253
2-[2-(Azocan-1-yl)ethyl]-1-sulfanylguanidine
CID 153512532
2-[2-(Azocan-1-yl)ethyl]guanidine;sulfane
CID 154944449
2-[2-(Azocan-1-yl)ethyl]guanidine;hydron;sulfide
CID 173867160
2-(Azocan-2-ylmethyl)guanidine sulfate
CID 170689
2-[2-(Azocan-1-yl)ethyl]guanidine sulfate
CID 9796151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate?
The IUPAC name of 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate (CID 56927696) is 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate.
What is the SMILES notation for 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate?
The canonical SMILES for 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate is NC(N)=NCCN1CCCCCCC1.O=S(=O)([O-])[O-].[H+].[H+].
What is the InChIKey of 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate?
The InChIKey is YUFWAVFNITUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4).
What are the key properties of 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate?
2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate has a molecular weight of 296.39 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate is sourced from PubChem (CID 56927696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).