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

C16H16N6O8S — CID 173237002

IUPAC[carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate
SMILES[H]/N=C(\N)N(N=Cc1c([N+](=O)[O-])ccc(OC)c1[N+](=O)[O-])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16N6O8S/c1-10-3-5-11(6-4-10)31(27,28)30-20(16(17)18)19-9-12-13(21(23)24)7-8-14(29-2)15(12)22(25)26/h3-9H,1-2H3,(H3,17,18)
InChIKeyAHXMQUMKLZLBRD-UHFFFAOYSA-N
MW452.41 g/mol
LogP1.67
Rot. Bonds8

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

[carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate (PubChem CID 173237002) has the molecular formula C16H16N6O8S and a molecular weight of 452.41 g/mol. Its IUPAC name is [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate
PubChem CID173237002
Molecular FormulaC16H16N6O8S
Molecular Weight452.41 g/mol
Exact Mass452.08
IUPAC Name[carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate
SMILES[H]/N=C(\N)N(N=Cc1c([N+](=O)[O-])ccc(OC)c1[N+](=O)[O-])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16N6O8S/c1-10-3-5-11(6-4-10)31(27,28)30-20(16(17)18)19-9-12-13(21(23)24)7-8-14(29-2)15(12)22(25)26/h3-9H,1-2H3,(H3,17,18)
InChIKeyAHXMQUMKLZLBRD-UHFFFAOYSA-N
XLogP1.67
TPSA204.35 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 ≤ 51.67
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

[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023905
[carbamimidoyl-[(2,3-dihydroxyphenyl)methylideneamino]amino] 4-methylbenzenesulfonate
CID 173023775
2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349
1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173236955
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
(3,6-dimethoxy-2-nitrophenyl)methylidenehydrazine
CID 168531252
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807
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
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606

Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
The IUPAC name of [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate (CID 173237002) is [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate is [H]/N=C(\N)N(N=Cc1c([N+](=O)[O-])ccc(OC)c1[N+](=O)[O-])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
The InChIKey is AHXMQUMKLZLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O8S/c1-10-3-5-11(6-4-10)31(27,28)30-20(16(17)18)19-9-12-13(21(23)24)7-8-14(29-2)15(12)22(25)26/h3-9H,1-2H3,(H3,17,18).
What are the key properties of [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate?
[carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate has a molecular weight of 452.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).