2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid

C9H22N4O5S — CID 90481817

IUPAC2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid
SMILESNC(N)=NOCCN1CCCCCC1.O=S(=O)(O)O
InChIInChI=1S/C9H20N4O.H2O4S/c10-9(11)12-14-8-7-13-5-3-1-2-4-6-13;1-5(2,3)4/h1-8H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyDAJWKRHZPJUYJR-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.59
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid

2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid (PubChem CID 90481817) has the molecular formula C9H22N4O5S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid
PubChem CID90481817
Molecular FormulaC9H22N4O5S
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid
SMILESNC(N)=NOCCN1CCCCCC1.O=S(=O)(O)O
InChIInChI=1S/C9H20N4O.H2O4S/c10-9(11)12-14-8-7-13-5-3-1-2-4-6-13;1-5(2,3)4/h1-8H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyDAJWKRHZPJUYJR-UHFFFAOYSA-N
XLogP-0.59
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine
CID 88538855
(E)-N-(2-piperidin-1-ylethoxy)butan-2-imine
CID 88539023
1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
CID 170842152
3-piperidin-1-ylpropyl hydrogen sulfate
CID 56993472
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
2-piperidin-1-ylguanidine;sulfuric acid
CID 70431463
hydroxy-oxo-(10-piperidin-1-yldecoxy)-sulfanylidene-λ6-sulfane
CID 150063796
2-pyrrolidin-1-ylethyl hydrogen sulfite
CID 174831724
2-piperidin-1-ylethyl 2-chloroacetate
CID 12849131
2-piperidin-1-ylethyl 2-bromoacetate
CID 162508900
2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
CID 89332996
2-(3-piperidin-1-ylpropylamino)guanidine
CID 91228710

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid?
The IUPAC name of 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid (CID 90481817) is 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid?
The canonical SMILES for 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid is NC(N)=NOCCN1CCCCCC1.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid?
The InChIKey is DAJWKRHZPJUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O.H2O4S/c10-9(11)12-14-8-7-13-5-3-1-2-4-6-13;1-5(2,3)4/h1-8H2,(H4,10,11,12);(H2,1,2,3,4).
What are the key properties of 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid?
2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid has a molecular weight of 298.37 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethoxy]guanidine;sulfuric acid is sourced from PubChem (CID 90481817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).