(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid

C20H20N2O5S — CID 13176853

IUPAC(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccccc3C)ccc2c1
InChIInChI=1S/C19H16N2O2.CH4O3S/c1-12-4-2-3-5-17(12)19(22)23-16-9-8-13-10-15(18(20)21)7-6-14(13)11-16;1-5(2,3)4/h2-11H,1H3,(H3,20,21);1H3,(H,2,3,4)
InChIKeyAMXYRRJBEFJXDJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.16
Rot. Bonds3

About (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid

(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid (PubChem CID 13176853) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
PubChem CID13176853
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccccc3C)ccc2c1
InChIInChI=1S/C19H16N2O2.CH4O3S/c1-12-4-2-3-5-17(12)19(22)23-16-9-8-13-10-15(18(20)21)7-6-14(13)11-16;1-5(2,3)4/h2-11H,1H3,(H3,20,21);1H3,(H,2,3,4)
InChIKeyAMXYRRJBEFJXDJ-UHFFFAOYSA-N
XLogP3.16
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
CID 13146265
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
CID 162176375
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
(4-carbamimidoylphenyl) 2-fluorobenzoate
CID 10445218

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid (CID 13176853) is (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid is CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccccc3C)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid?
The InChIKey is AMXYRRJBEFJXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.CH4O3S/c1-12-4-2-3-5-17(12)19(22)23-16-9-8-13-10-15(18(20)21)7-6-14(13)11-16;1-5(2,3)4/h2-11H,1H3,(H3,20,21);1H3,(H,2,3,4).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid?
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid has a molecular weight of 400.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid is sourced from PubChem (CID 13176853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).