carbamimidoyl(2,2-diethoxyethyl)azanium sulfate

C7H18N3O6S- — CID 21116040

IUPACcarbamimidoyl(2,2-diethoxyethyl)azanium sulfate
SMILESO=S(=O)([O-])[O-].[H]/N=C(\N)[NH2+]CC(OCC)OCC
InChIInChI=1S/C7H17N3O2.H2O4S/c1-3-11-6(12-4-2)5-10-7(8)9;1-5(2,3)4/h6H,3-5H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4)/p-1
InChIKeyKMMAAVNONBDBJY-UHFFFAOYSA-M
MW272.30 g/mol
LogP-2.50
Rot. Bonds6

About carbamimidoyl(2,2-diethoxyethyl)azanium sulfate

carbamimidoyl(2,2-diethoxyethyl)azanium sulfate (PubChem CID 21116040) has the molecular formula C7H18N3O6S- and a molecular weight of 272.30 g/mol. Its IUPAC name is carbamimidoyl(2,2-diethoxyethyl)azanium sulfate.

Molecular Properties

Compound Namecarbamimidoyl(2,2-diethoxyethyl)azanium sulfate
PubChem CID21116040
Molecular FormulaC7H18N3O6S-
Molecular Weight272.30 g/mol
Exact Mass272.09
IUPAC Namecarbamimidoyl(2,2-diethoxyethyl)azanium sulfate
SMILESO=S(=O)([O-])[O-].[H]/N=C(\N)[NH2+]CC(OCC)OCC
InChIInChI=1S/C7H17N3O2.H2O4S/c1-3-11-6(12-4-2)5-10-7(8)9;1-5(2,3)4/h6H,3-5H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4)/p-1
InChIKeyKMMAAVNONBDBJY-UHFFFAOYSA-M
XLogP-2.50
TPSA165.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-2.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

sodium;ethyl carbamimidate;hydrogen sulfate
CID 23671747
ethyl carbamimidate;hydrogen sulfate;hydron
CID 173067912
3,3-diethoxypropyl carbamimidothioate
CID 81090658
methyl carbamimidothioate sulfate
CID 21115369
ethyl 2-amino-2-iminoacetate
CID 19017716
[amino(azaniumylidene)methyl]-[2-[propan-2-yl(propyl)amino]ethyl]azanium sulfate
CID 135506208
carbamimidoyl(octyl)azanium chloride
CID 86595494
(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
CID 102422990
2,2-diethoxyethyl(sulfo)sulfamic acid
CID 15889424
4,4-diethoxy-2-methylbutanamide
CID 90312844
ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate
CID 54440738
N'-(2,2-diethoxyethyl)methanediimine
CID 10749464

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl(2,2-diethoxyethyl)azanium sulfate?
The IUPAC name of carbamimidoyl(2,2-diethoxyethyl)azanium sulfate (CID 21116040) is carbamimidoyl(2,2-diethoxyethyl)azanium sulfate.
What is the SMILES notation for carbamimidoyl(2,2-diethoxyethyl)azanium sulfate?
The canonical SMILES for carbamimidoyl(2,2-diethoxyethyl)azanium sulfate is O=S(=O)([O-])[O-].[H]/N=C(\N)[NH2+]CC(OCC)OCC.
What is the InChIKey of carbamimidoyl(2,2-diethoxyethyl)azanium sulfate?
The InChIKey is KMMAAVNONBDBJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17N3O2.H2O4S/c1-3-11-6(12-4-2)5-10-7(8)9;1-5(2,3)4/h6H,3-5H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4)/p-1.
What are the key properties of carbamimidoyl(2,2-diethoxyethyl)azanium sulfate?
carbamimidoyl(2,2-diethoxyethyl)azanium sulfate has a molecular weight of 272.30 g/mol, XLogP of -2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl(2,2-diethoxyethyl)azanium sulfate is sourced from PubChem (CID 21116040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).