[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate

C10H17N3O6S — CID 135618143

IUPAC[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate
SMILESCOc1ccc(C[NH2+]C(N)=[NH2+])cc1OC.O=S(=O)([O-])[O-]
InChIInChI=1S/C10H15N3O2.H2O4S/c1-14-8-4-3-7(5-9(8)15-2)6-13-10(11)12;1-5(2,3)4/h3-5H,6H2,1-2H3,(H4,11,12,13);(H2,1,2,3,4)
InChIKeyUVZQAUJJKCITGP-UHFFFAOYSA-N
MW307.33 g/mol
LogP-3.50
Rot. Bonds4

About [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate

[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate (PubChem CID 135618143) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate.

Molecular Properties

Compound Name[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate
PubChem CID135618143
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate
SMILESCOc1ccc(C[NH2+]C(N)=[NH2+])cc1OC.O=S(=O)([O-])[O-]
InChIInChI=1S/C10H15N3O2.H2O4S/c1-14-8-4-3-7(5-9(8)15-2)6-13-10(11)12;1-5(2,3)4/h3-5H,6H2,1-2H3,(H4,11,12,13);(H2,1,2,3,4)
InChIKeyUVZQAUJJKCITGP-UHFFFAOYSA-N
XLogP-3.50
TPSA166.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-3.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
CID 24820748
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
sodium 4-ethyl-2-methoxybenzenesulfonate
CID 140661935
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
CID 21192341

Frequently Asked Questions

What is the IUPAC name of [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate?
The IUPAC name of [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate (CID 135618143) is [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate.
What is the SMILES notation for [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate?
The canonical SMILES for [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate is COc1ccc(C[NH2+]C(N)=[NH2+])cc1OC.O=S(=O)([O-])[O-].
What is the InChIKey of [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate?
The InChIKey is UVZQAUJJKCITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2.H2O4S/c1-14-8-4-3-7(5-9(8)15-2)6-13-10(11)12;1-5(2,3)4/h3-5H,6H2,1-2H3,(H4,11,12,13);(H2,1,2,3,4).
What are the key properties of [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate?
[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate has a molecular weight of 307.33 g/mol, XLogP of -3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate is sourced from PubChem (CID 135618143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).