[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid

C19H25N5O7S — CID 87874204

IUPAC[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2cc(C)ccc2C)c1)N=C
InChIInChI=1S/C19H24N4O4S.HNO3/c1-13-5-6-15(3)18(11-13)28(24,25)27-17-10-14(2)9-16(12-17)26-8-7-23(22-4)19(20)21;2-1(3)4/h5-6,9-12H,4,7-8H2,1-3H3,(H3,20,21);(H,2,3,4)
InChIKeyPKGXDHXWUBDWRI-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.22
Rot. Bonds8

About [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid

[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid (PubChem CID 87874204) has the molecular formula C19H25N5O7S and a molecular weight of 467.50 g/mol. Its IUPAC name is [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid.

Molecular Properties

Compound Name[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid
PubChem CID87874204
Molecular FormulaC19H25N5O7S
Molecular Weight467.50 g/mol
Exact Mass467.15
IUPAC Name[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2cc(C)ccc2C)c1)N=C
InChIInChI=1S/C19H24N4O4S.HNO3/c1-13-5-6-15(3)18(11-13)28(24,25)27-17-10-14(2)9-16(12-17)26-8-7-23(22-4)19(20)21;2-1(3)4/h5-6,9-12H,4,7-8H2,1-3H3,(H3,20,21);(H,2,3,4)
InChIKeyPKGXDHXWUBDWRI-UHFFFAOYSA-N
XLogP2.22
TPSA181.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid
CID 87874073
acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
CID 87874059
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
2-[(2,5-dimethylphenyl)sulfonyl-(2-methoxyethyl)amino]acetamide
CID 47090064
[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 32901189
[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate
CID 25152184
[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 26641488
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 87874224
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454

Frequently Asked Questions

What is the IUPAC name of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid?
The IUPAC name of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid (CID 87874204) is [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid.
What is the SMILES notation for [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid?
The canonical SMILES for [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid is O=[N+]([O-])O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2cc(C)ccc2C)c1)N=C.
What is the InChIKey of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid?
The InChIKey is PKGXDHXWUBDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S.HNO3/c1-13-5-6-15(3)18(11-13)28(24,25)27-17-10-14(2)9-16(12-17)26-8-7-23(22-4)19(20)21;2-1(3)4/h5-6,9-12H,4,7-8H2,1-3H3,(H3,20,21);(H,2,3,4).
What are the key properties of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid?
[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid has a molecular weight of 467.50 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid is sourced from PubChem (CID 87874204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).