1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-, hydrochloride (1:?)

C₁₃H₂₃ClN₄O₃SCAS 71130-06-8350.86 g/mol

Open in Covalent MOL file

Alkene Nitro Secondary amine Sulfide Tertiary amine

Properties

Molecular formula: C₁₃H₂₃ClN₄O₃S
Molar mass: 350.86 g/mol
Exact mass: 350.1179 Da
logP: 1.88Crippen estimate
Polar surface area: 83.6 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 10

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled96.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

71130-06-8

SMILES

CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl

InChIKey

GGWBHVILAJZWKJ-UHFFFAOYSA-N

InChI

InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H

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Names and synonyms

1 names

1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-, hydrochloride

Work with 1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-, hydrochloride (1:?)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ranitidine66357-35-5Free base Ranitidine hydrochloride66357-59-3

Similar compounds

Nizatidine76963-41-261 % similar 5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine66356-53-443 % similar ((2-(Hydroxymethyl)-5-furyl)methyl)ammonium chloride81074-81-936 % similar N-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N′-methyl-2-nitro-1,1-ethenediamine120738-89-832 % similar Nitenpyram150824-47-832 % similar N-Methyl-1-(methylthio)-2-nitroethenamine61832-41-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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