(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid

C21H25N5O8S2 — CID 5311180

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C19H17N5O2.2CH4O3S/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;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4)
InChIKeySRXKIZXIRHMPFW-UHFFFAOYSA-N
MW539.59 g/mol
LogP1.26
Rot. Bonds4

About (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid (PubChem CID 5311180) has the molecular formula C21H25N5O8S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid
PubChem CID5311180
Molecular FormulaC21H25N5O8S2
Molecular Weight539.59 g/mol
Exact Mass539.11
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C19H17N5O2.2CH4O3S/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;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4)
InChIKeySRXKIZXIRHMPFW-UHFFFAOYSA-N
XLogP1.26
TPSA249.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 51.26
H-Bond Donors ≤ 56
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': '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;methanesulfonic acid?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid (CID 5311180) is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid is CS(=O)(=O)O.CS(=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;methanesulfonic acid?
The InChIKey is SRXKIZXIRHMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.2CH4O3S/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;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid?
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid has a molecular weight of 539.59 g/mol, XLogP of 1.26, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid is sourced from PubChem (CID 5311180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).