dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium

C20H25N2S+ — CID 91802486

IUPACdibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium
SMILESC=CCNC(SCC)=[N+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2S/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19/h3,5-14H,1,4,15-17H2,2H3/p+1
InChIKeyXWEPUBZREFKCNE-UHFFFAOYSA-O
MW325.50 g/mol
LogP4.28
Rot. Bonds7

About dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium

dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium (PubChem CID 91802486) has the molecular formula C20H25N2S+ and a molecular weight of 325.50 g/mol. Its IUPAC name is dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium.

Molecular Properties

Compound Namedibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium
PubChem CID91802486
Molecular FormulaC20H25N2S+
Molecular Weight325.50 g/mol
Exact Mass325.17
IUPAC Namedibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium
SMILESC=CCNC(SCC)=[N+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2S/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19/h3,5-14H,1,4,15-17H2,2H3/p+1
InChIKeyXWEPUBZREFKCNE-UHFFFAOYSA-O
XLogP4.28
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium?
The IUPAC name of dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium (CID 91802486) is dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium.
What is the SMILES notation for dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium?
The canonical SMILES for dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium is C=CCNC(SCC)=[N+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium?
The InChIKey is XWEPUBZREFKCNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2S/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19/h3,5-14H,1,4,15-17H2,2H3/p+1.
What are the key properties of dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium?
dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium has a molecular weight of 325.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[ethylsulfanyl-(prop-2-enylamino)methylidene]azanium is sourced from PubChem (CID 91802486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).