[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate

C18H22N4O6S — CID 173023928

IUPAC[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCOc1cc(C=NN=C(N)NOS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O6S/c1-12-5-7-14(8-6-12)29(23,24)28-22-18(19)21-20-11-13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H3,19,21,22)
InChIKeyYYOOBPLEZSTICG-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.58
Rot. Bonds8

About [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate

[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate (PubChem CID 173023928) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
PubChem CID173023928
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCOc1cc(C=NN=C(N)NOS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O6S/c1-12-5-7-14(8-6-12)29(23,24)28-22-18(19)21-20-11-13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H3,19,21,22)
InChIKeyYYOOBPLEZSTICG-UHFFFAOYSA-N
XLogP1.58
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023971
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 121315047
1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine
CID 161283561
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606

Frequently Asked Questions

What is the IUPAC name of [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate (CID 173023928) is [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate is COc1cc(C=NN=C(N)NOS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The InChIKey is YYOOBPLEZSTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-12-5-7-14(8-6-12)29(23,24)28-22-18(19)21-20-11-13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H3,19,21,22).
What are the key properties of [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
[[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate has a molecular weight of 422.46 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-[(3,4,5-trimethoxyphenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173023928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).