N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide

C13H22N4O4S — CID 3033888

IUPACN,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[N+](C)(C)[O-])o1
InChIInChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
InChIKeyDFJVUWAHTQPQCV-MDWZMJQESA-N
MW330.41 g/mol
LogP1.47
Rot. Bonds10

About N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide

N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide (PubChem CID 3033888) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
PubChem CID3033888
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC NameN,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[N+](C)(C)[O-])o1
InChIInChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
InChIKeyDFJVUWAHTQPQCV-MDWZMJQESA-N
XLogP1.47
TPSA103.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ranitidine
CID 3001055
Ranitidine Hydrochloride
CID 3033332
Ranisen
CID 5039
Zantac
CID 47909
Ranitidine N-oxide
CID 62985
Ranitidine EP Impurity C
CID 3033889
N,N'-Bis(2-(((5-((dimethylamino)methyl)furan-2-yl)methyl)sulfanyl)ethyl)-2-nitroethene-1,1-diamine
CID 3055214
(Z)-N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine hydrochloride
CID 6603542
5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine
CID 162203
Desmethylranitidine
CID 163116
Desmethyl Ranitidine
CID 10380064
(Z)-ranitidine
CID 657345

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide?
The IUPAC name of N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide (CID 3033888) is N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide.
What is the SMILES notation for N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide?
The canonical SMILES for N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide is CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[N+](C)(C)[O-])o1.
What is the InChIKey of N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide?
The InChIKey is DFJVUWAHTQPQCV-MDWZMJQESA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+.
What are the key properties of N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide?
N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide has a molecular weight of 330.41 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide is sourced from PubChem (CID 3033888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).