2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium

C14H16N3OS2+ — CID 140718275

IUPAC2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium
SMILESN#CC#Cc1ccc(C(=O)NCCSSCC[NH3+])cc1
InChIInChI=1S/C14H15N3OS2/c15-7-1-2-12-3-5-13(6-4-12)14(18)17-9-11-20-19-10-8-16/h3-6H,8-11,16H2,(H,17,18)/p+1
InChIKeyJMDNNKXXDHDRQB-UHFFFAOYSA-O
MW306.44 g/mol
LogP0.91
Rot. Bonds7

About 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium

2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium (PubChem CID 140718275) has the molecular formula C14H16N3OS2+ and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium.

Molecular Properties

Compound Name2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium
PubChem CID140718275
Molecular FormulaC14H16N3OS2+
Molecular Weight306.44 g/mol
Exact Mass306.07
IUPAC Name2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium
SMILESN#CC#Cc1ccc(C(=O)NCCSSCC[NH3+])cc1
InChIInChI=1S/C14H15N3OS2/c15-7-1-2-12-3-5-13(6-4-12)14(18)17-9-11-20-19-10-8-16/h3-6H,8-11,16H2,(H,17,18)/p+1
InChIKeyJMDNNKXXDHDRQB-UHFFFAOYSA-O
XLogP0.91
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
2-[(4-chlorobenzoyl)amino]ethylazanium chloride
CID 43834591
4-cyano-N-[2-(propylamino)ethyl]benzamide
CID 55100867
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
4-cyano-N-decylbenzamide
CID 14179073
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
CID 172548745
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium?
The IUPAC name of 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium (CID 140718275) is 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium.
What is the SMILES notation for 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium?
The canonical SMILES for 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium is N#CC#Cc1ccc(C(=O)NCCSSCC[NH3+])cc1.
What is the InChIKey of 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium?
The InChIKey is JMDNNKXXDHDRQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3OS2/c15-7-1-2-12-3-5-13(6-4-12)14(18)17-9-11-20-19-10-8-16/h3-6H,8-11,16H2,(H,17,18)/p+1.
What are the key properties of 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium?
2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium has a molecular weight of 306.44 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium is sourced from PubChem (CID 140718275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).