2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium

C37H72N2O9S+2 — CID 58545258

IUPAC2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C)C(=O)CCC[N+](C)(C)CCS(=O)(=O)O)C(=O)CCCOC)C(=O)CCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C37H70N2O9S/c1-13-35(5,30(40)17-14-21-38(8,9)23-20-33(43)44)28-37(7,32(42)19-16-25-48-12)29-36(6,27-34(2,3)4)31(41)18-15-22-39(10,11)24-26-49(45,46)47/h13-29H2,1-12H3/p+2
InChIKeyHKFUCBIODOMCLQ-UHFFFAOYSA-P
MW721.05 g/mol
LogP5.84
Rot. Bonds27

About 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium

2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium (PubChem CID 58545258) has the molecular formula C37H72N2O9S+2 and a molecular weight of 721.05 g/mol. Its IUPAC name is 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium
PubChem CID58545258
Molecular FormulaC37H72N2O9S+2
Molecular Weight721.05 g/mol
Exact Mass720.49
IUPAC Name2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C)C(=O)CCC[N+](C)(C)CCS(=O)(=O)O)C(=O)CCCOC)C(=O)CCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C37H70N2O9S/c1-13-35(5,30(40)17-14-21-38(8,9)23-20-33(43)44)28-37(7,32(42)19-16-25-48-12)29-36(6,27-34(2,3)4)31(41)18-15-22-39(10,11)24-26-49(45,46)47/h13-29H2,1-12H3/p+2
InChIKeyHKFUCBIODOMCLQ-UHFFFAOYSA-P
XLogP5.84
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium with MolForge

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Related Compounds

3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate
CID 58545257
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
5-carboxypentyl-(2-methoxyethyl)-dimethylazanium;hydrochloride
CID 161408438
2-carboxyethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
CID 134551572
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
CID 89398824
5-ethyl-5-hydroxy-1-methoxyheptan-4-one
CID 103446928
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
3-dihydroxysilyloxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 123400119
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium (CID 58545258) is 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium is CCC(C)(CC(C)(CC(C)(CC(C)(C)C)C(=O)CCC[N+](C)(C)CCS(=O)(=O)O)C(=O)CCCOC)C(=O)CCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium?
The InChIKey is HKFUCBIODOMCLQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H70N2O9S/c1-13-35(5,30(40)17-14-21-38(8,9)23-20-33(43)44)28-37(7,32(42)19-16-25-48-12)29-36(6,27-34(2,3)4)31(41)18-15-22-39(10,11)24-26-49(45,46)47/h13-29H2,1-12H3/p+2.
What are the key properties of 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium?
2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium has a molecular weight of 721.05 g/mol, XLogP of 5.84, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazanium is sourced from PubChem (CID 58545258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).