[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate

C16H16N6O8S — CID 173023905

IUPAC[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc([N+](=O)[O-])c(C=NN=C(N)NOS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O8S/c1-10-3-5-11(6-4-10)31(27,28)30-20-16(17)19-18-9-12-13(21(23)24)7-8-14(29-2)15(12)22(25)26/h3-9H,1-2H3,(H3,17,19,20)
InChIKeyRYLIXHFTYBVJNK-UHFFFAOYSA-N
MW452.41 g/mol
LogP1.38
Rot. Bonds8

About [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate

[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate (PubChem CID 173023905) has the molecular formula C16H16N6O8S and a molecular weight of 452.41 g/mol. Its IUPAC name is [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
PubChem CID173023905
Molecular FormulaC16H16N6O8S
Molecular Weight452.41 g/mol
Exact Mass452.08
IUPAC Name[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc([N+](=O)[O-])c(C=NN=C(N)NOS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O8S/c1-10-3-5-11(6-4-10)31(27,28)30-20-16(17)19-18-9-12-13(21(23)24)7-8-14(29-2)15(12)22(25)26/h3-9H,1-2H3,(H3,17,19,20)
InChIKeyRYLIXHFTYBVJNK-UHFFFAOYSA-N
XLogP1.38
TPSA201.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349
[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023971
[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023928
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
[carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate
CID 173237002
2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 142114048
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-[(E)-(6-chloro-2,3-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10277141
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10300026

Frequently Asked Questions

What is the IUPAC name of [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate (CID 173023905) is [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate is COc1ccc([N+](=O)[O-])c(C=NN=C(N)NOS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The InChIKey is RYLIXHFTYBVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O8S/c1-10-3-5-11(6-4-10)31(27,28)30-20-16(17)19-18-9-12-13(21(23)24)7-8-14(29-2)15(12)22(25)26/h3-9H,1-2H3,(H3,17,19,20).
What are the key properties of [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate has a molecular weight of 452.41 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173023905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).