[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate

C21H25N5O8S2 — CID 11961431

IUPAC[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].NC(=[NH2+])c1ccc2cc(OC(=O)c3ccc([NH+]=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
LogP-3.17
Rot. Bonds4

About [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate

[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate (PubChem CID 11961431) has the molecular formula C21H25N5O8S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate.

Molecular Properties

Compound Name[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate
PubChem CID11961431
Molecular FormulaC21H25N5O8S2
Molecular Weight539.59 g/mol
Exact Mass539.11
IUPAC Name[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].NC(=[NH2+])c1ccc2cc(OC(=O)c3ccc([NH+]=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
XLogP-3.17
TPSA258.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 5-3.17
H-Bond Donors ≤ 55
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'}

Analyze [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium
CID 118724998
[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
CID 135481885
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395

Frequently Asked Questions

What is the IUPAC name of [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate?
The IUPAC name of [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate (CID 11961431) is [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate.
What is the SMILES notation for [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate?
The canonical SMILES for [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].NC(=[NH2+])c1ccc2cc(OC(=O)c3ccc([NH+]=C(N)N)cc3)ccc2c1.
What is the InChIKey of [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate?
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 [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate?
[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate has a molecular weight of 539.59 g/mol, XLogP of -3.17, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate is sourced from PubChem (CID 11961431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).