(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate

C20H21N5O6S — CID 5271803

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C19H17N5O2.CH4O4S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5-6(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4)
InChIKeyOEUHCISMCVNSMR-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.68
Rot. Bonds5

About (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate (PubChem CID 5271803) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate
PubChem CID5271803
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C19H17N5O2.CH4O4S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5-6(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4)
InChIKeyOEUHCISMCVNSMR-UHFFFAOYSA-N
XLogP1.68
TPSA204.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate (CID 5271803) is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate is COS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate?
The InChIKey is OEUHCISMCVNSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.CH4O4S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5-6(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate?
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate has a molecular weight of 459.48 g/mol, XLogP of 1.68, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methyl hydrogen sulfate is sourced from PubChem (CID 5271803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).