[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium

C24H37NO4+2 — CID 171078141

IUPAC[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium
SMILES[H]/[C+]=C(\CC)C(C)(CCCC(C)(C(=O)O)c1ccc(CC(=O)OCC)cc1)C[NH2+]C
InChIInChI=1S/C24H35NO4/c1-7-18(3)23(4,17-25-6)14-9-15-24(5,22(27)28)20-12-10-19(11-13-20)16-21(26)29-8-2/h3,10-13,25H,7-9,14-17H2,1-2,4-6H3/p+2
InChIKeyYTKNFNSPBCQQIB-UHFFFAOYSA-P
MW403.56 g/mol
LogP3.27
Rot. Bonds13

About [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium

[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium (PubChem CID 171078141) has the molecular formula C24H37NO4+2 and a molecular weight of 403.56 g/mol. Its IUPAC name is [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium.

Molecular Properties

Compound Name[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium
PubChem CID171078141
Molecular FormulaC24H37NO4+2
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium
SMILES[H]/[C+]=C(\CC)C(C)(CCCC(C)(C(=O)O)c1ccc(CC(=O)OCC)cc1)C[NH2+]C
InChIInChI=1S/C24H35NO4/c1-7-18(3)23(4,17-25-6)14-9-15-24(5,22(27)28)20-12-10-19(11-13-20)16-21(26)29-8-2/h3,10-13,25H,7-9,14-17H2,1-2,4-6H3/p+2
InChIKeyYTKNFNSPBCQQIB-UHFFFAOYSA-P
XLogP3.27
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
ethyl 2-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl]acetate
CID 70444859
prop-2-ynyl 2-(4-tert-butylphenyl)acetate
CID 71327616

Frequently Asked Questions

What is the IUPAC name of [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium?
The IUPAC name of [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium (CID 171078141) is [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium.
What is the SMILES notation for [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium?
The canonical SMILES for [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium is [H]/[C+]=C(\CC)C(C)(CCCC(C)(C(=O)O)c1ccc(CC(=O)OCC)cc1)C[NH2+]C.
What is the InChIKey of [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium?
The InChIKey is YTKNFNSPBCQQIB-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H35NO4/c1-7-18(3)23(4,17-25-6)14-9-15-24(5,22(27)28)20-12-10-19(11-13-20)16-21(26)29-8-2/h3,10-13,25H,7-9,14-17H2,1-2,4-6H3/p+2.
What are the key properties of [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium?
[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium has a molecular weight of 403.56 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium is sourced from PubChem (CID 171078141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).