1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C11H22N6O4S2 — CID 72942018

IUPAC1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSCSCCNC(=C[N+](=O)[O-])NC
InChIInChI=1S/C11H22N6O4S2/c1-12-10(7-16(18)19)14-3-5-22-9-23-6-4-15-11(13-2)8-17(20)21/h7-8,12-15H,3-6,9H2,1-2H3
InChIKeyVWZXRGJMLLSQBK-UHFFFAOYSA-N
MW366.47 g/mol
LogP0.18
Rot. Bonds14

About 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 72942018) has the molecular formula C11H22N6O4S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID72942018
Molecular FormulaC11H22N6O4S2
Molecular Weight366.47 g/mol
Exact Mass366.11
IUPAC Name1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSCSCCNC(=C[N+](=O)[O-])NC
InChIInChI=1S/C11H22N6O4S2/c1-12-10(7-16(18)19)14-3-5-22-9-23-6-4-15-11(13-2)8-17(20)21/h7-8,12-15H,3-6,9H2,1-2H3
InChIKeyVWZXRGJMLLSQBK-UHFFFAOYSA-N
XLogP0.18
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 72942018) is 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCSCSCCNC(=C[N+](=O)[O-])NC.
What is the InChIKey of 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is VWZXRGJMLLSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O4S2/c1-12-10(7-16(18)19)14-3-5-22-9-23-6-4-15-11(13-2)8-17(20)21/h7-8,12-15H,3-6,9H2,1-2H3.
What are the key properties of 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 366.47 g/mol, XLogP of 0.18, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N'-[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 72942018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).