benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate

C11H20N4O4S — CID 135804033

IUPACbenzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate
SMILESC[NH+](CC[NH+]=C(N)N)Cc1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C11H18N4.H2O4S/c1-15(8-7-14-11(12)13)9-10-5-3-2-4-6-10;1-5(2,3)4/h2-6H,7-9H2,1H3,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyYTCPORJXMTYTSU-UHFFFAOYSA-N
MW304.37 g/mol
LogP-4.28
Rot. Bonds5

About benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate

benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate (PubChem CID 135804033) has the molecular formula C11H20N4O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate.

Molecular Properties

Compound Namebenzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate
PubChem CID135804033
Molecular FormulaC11H20N4O4S
Molecular Weight304.37 g/mol
Exact Mass304.12
IUPAC Namebenzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate
SMILESC[NH+](CC[NH+]=C(N)N)Cc1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C11H18N4.H2O4S/c1-15(8-7-14-11(12)13)9-10-5-3-2-4-6-10;1-5(2,3)4/h2-6H,7-9H2,1H3,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyYTCPORJXMTYTSU-UHFFFAOYSA-N
XLogP-4.28
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-4.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)
CID 139769812
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974
benzyl(dimethyl)azanium;propane-1-sulfonate
CID 22217691
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
benzyl-dodecyl-methylazanium hydroxide
CID 87456417
N-benzylcarbamate;trimethylazanium
CID 66870081
benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
CID 6981256
benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
CID 9049338
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
benzyltin(3+) triacetate
CID 161126164
(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate?
The IUPAC name of benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate (CID 135804033) is benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate.
What is the SMILES notation for benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate?
The canonical SMILES for benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate is C[NH+](CC[NH+]=C(N)N)Cc1ccccc1.O=S(=O)([O-])[O-].
What is the InChIKey of benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate?
The InChIKey is YTCPORJXMTYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4.H2O4S/c1-15(8-7-14-11(12)13)9-10-5-3-2-4-6-10;1-5(2,3)4/h2-6H,7-9H2,1H3,(H4,12,13,14);(H2,1,2,3,4).
What are the key properties of benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate?
benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate has a molecular weight of 304.37 g/mol, XLogP of -4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate is sourced from PubChem (CID 135804033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).