carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium

C19H28NO3S+ — CID 54278061

IUPACcarboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium
SMILESCCCC=CCCS[N+](C)(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C19H27NO3S/c1-5-6-7-8-9-13-24-20(4,18(21)22)16-12-10-11-15-14-19(2,3)23-17(15)16/h7-8,10-12H,5-6,9,13-14H2,1-4H3/p+1
InChIKeyLCICJOYAKODSEX-UHFFFAOYSA-O
MW350.50 g/mol
LogP5.41
Rot. Bonds7

About carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium

carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium (PubChem CID 54278061) has the molecular formula C19H28NO3S+ and a molecular weight of 350.50 g/mol. Its IUPAC name is carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium.

Molecular Properties

Compound Namecarboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium
PubChem CID54278061
Molecular FormulaC19H28NO3S+
Molecular Weight350.50 g/mol
Exact Mass350.18
IUPAC Namecarboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium
SMILESCCCC=CCCS[N+](C)(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C19H27NO3S/c1-5-6-7-8-9-13-24-20(4,18(21)22)16-12-10-11-15-14-19(2,3)23-17(15)16/h7-8,10-12H,5-6,9,13-14H2,1-4H3/p+1
InChIKeyLCICJOYAKODSEX-UHFFFAOYSA-O
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
CID 70451992
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
CID 77005442
S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate
CID 172745237
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 29275418
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713

Frequently Asked Questions

What is the IUPAC name of carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium?
The IUPAC name of carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium (CID 54278061) is carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium.
What is the SMILES notation for carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium?
The canonical SMILES for carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium is CCCC=CCCS[N+](C)(C(=O)O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium?
The InChIKey is LCICJOYAKODSEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27NO3S/c1-5-6-7-8-9-13-24-20(4,18(21)22)16-12-10-11-15-14-19(2,3)23-17(15)16/h7-8,10-12H,5-6,9,13-14H2,1-4H3/p+1.
What are the key properties of carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium?
carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium has a molecular weight of 350.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(2,2-dimethyl-3H-1-benzofuran-7-yl)-hept-3-enylsulfanyl-methylazanium is sourced from PubChem (CID 54278061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).