N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C15H32N4O6S — CID 143835638

IUPACN-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC.CCCN(C=O)C(C)CN.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H16N2O.C6H10N2O5S.C2H6/c1-3-4-9(6-10)7(2)5-8;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h6-7H,3-5,8H2,1-2H3;5H,1-4H2,(H,10,11,12);1-2H3
InChIKeyQHHRDKROUGVEOR-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.85
Rot. Bonds7

About N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 143835638) has the molecular formula C15H32N4O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID143835638
Molecular FormulaC15H32N4O6S
Molecular Weight396.51 g/mol
Exact Mass396.20
IUPAC NameN-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC.CCCN(C=O)C(C)CN.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H16N2O.C6H10N2O5S.C2H6/c1-3-4-9(6-10)7(2)5-8;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h6-7H,3-5,8H2,1-2H3;5H,1-4H2,(H,10,11,12);1-2H3
InChIKeyQHHRDKROUGVEOR-UHFFFAOYSA-N
XLogP0.85
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S, 5R)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185
butylamino [(2S,5S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623148
butylamino [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623151
6-Sulfooxy-2-(amino methyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane
CID 118011118
[(2R,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118011119
[(2S)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525561
butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 123628631
[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126557514
[2-[[(1-Ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134561170
N-methoxyformamide;pyrrolidine;6-sulfanyloxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 142418302
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
N-(2-aminopropoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827230

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 143835638) is N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CC.CCCN(C=O)C(C)CN.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is QHHRDKROUGVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O.C6H10N2O5S.C2H6/c1-3-4-9(6-10)7(2)5-8;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2/h6-7H,3-5,8H2,1-2H3;5H,1-4H2,(H,10,11,12);1-2H3.
What are the key properties of N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 396.51 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 143835638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).