2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile

C23H26N5OS+ — CID 8004114

IUPAC2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCc1cc(C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C23H25N5OS/c1-15-10-20(16(2)28(15)9-8-17-6-4-3-5-7-17)21(29)14-30-23-19(13-25)11-18(12-24)22(26)27-23/h6,10-11H,3-5,7-9,14H2,1-2H3,(H2,26,27)/p+1
InChIKeyGZXDFSNFABTGEH-UHFFFAOYSA-O
MW420.56 g/mol
LogP4.11
Rot. Bonds7

About 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 8004114) has the molecular formula C23H26N5OS+ and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID8004114
Molecular FormulaC23H26N5OS+
Molecular Weight420.56 g/mol
Exact Mass420.19
IUPAC Name2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCc1cc(C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C23H25N5OS/c1-15-10-20(16(2)28(15)9-8-17-6-4-3-5-7-17)21(29)14-30-23-19(13-25)11-18(12-24)22(26)27-23/h6,10-11H,3-5,7-9,14H2,1-2H3,(H2,26,27)/p+1
InChIKeyGZXDFSNFABTGEH-UHFFFAOYSA-O
XLogP4.11
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[1-[2-(cyclopenten-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 114153785
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16543832
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870750
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8767096
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549403
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43031704
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 7858940
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937588
1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 82289311

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 8004114) is 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile is Cc1cc(C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)c(C)n1CCC1=CCCCC1.
What is the InChIKey of 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is GZXDFSNFABTGEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5OS/c1-15-10-20(16(2)28(15)9-8-17-6-4-3-5-7-17)21(29)14-30-23-19(13-25)11-18(12-24)22(26)27-23/h6,10-11H,3-5,7-9,14H2,1-2H3,(H2,26,27)/p+1.
What are the key properties of 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 420.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 8004114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).