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

C18H23N5O7S — CID 87874073

IUPAC[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2cccc(C)c2)c1)N=C
InChIInChI=1S/C18H22N4O4S.HNO3/c1-13-5-4-6-17(11-13)27(23,24)26-16-10-14(2)9-15(12-16)25-8-7-22(21-3)18(19)20;2-1(3)4/h4-6,9-12H,3,7-8H2,1-2H3,(H3,19,20);(H,2,3,4)
InChIKeySBYSZQDAPLHXSO-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.91
Rot. Bonds8

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

[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid (PubChem CID 87874073) has the molecular formula C18H23N5O7S and a molecular weight of 453.48 g/mol. Its IUPAC name is [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid.

Molecular Properties

Compound Name[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid
PubChem CID87874073
Molecular FormulaC18H23N5O7S
Molecular Weight453.48 g/mol
Exact Mass453.13
IUPAC Name[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2cccc(C)c2)c1)N=C
InChIInChI=1S/C18H22N4O4S.HNO3/c1-13-5-4-6-17(11-13)27(23,24)26-16-10-14(2)9-15(12-16)25-8-7-22(21-3)18(19)20;2-1(3)4/h4-6,9-12H,3,7-8H2,1-2H3,(H3,19,20);(H,2,3,4)
InChIKeySBYSZQDAPLHXSO-UHFFFAOYSA-N
XLogP1.91
TPSA181.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid?
The IUPAC name of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid (CID 87874073) is [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid.
What is the SMILES notation for [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid?
The canonical SMILES for [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid is O=[N+]([O-])O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2cccc(C)c2)c1)N=C.
What is the InChIKey of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid?
The InChIKey is SBYSZQDAPLHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S.HNO3/c1-13-5-4-6-17(11-13)27(23,24)26-16-10-14(2)9-15(12-16)25-8-7-22(21-3)18(19)20;2-1(3)4/h4-6,9-12H,3,7-8H2,1-2H3,(H3,19,20);(H,2,3,4).
What are the key properties of [3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid?
[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid has a molecular weight of 453.48 g/mol, XLogP of 1.91, 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] 3-methylbenzenesulfonate;nitric acid is sourced from PubChem (CID 87874073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).