3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate

C37H70N2O9S — CID 58545257

IUPAC3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate
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
InChIKeyHKFUCBIODOMCLQ-UHFFFAOYSA-N
MW719.04 g/mol
LogP4.16
Rot. Bonds27

About 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate

3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate (PubChem CID 58545257) has the molecular formula C37H70N2O9S and a molecular weight of 719.04 g/mol. Its IUPAC name is 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate
PubChem CID58545257
Molecular FormulaC37H70N2O9S
Molecular Weight719.04 g/mol
Exact Mass718.48
IUPAC Name3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate
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
InChIKeyHKFUCBIODOMCLQ-UHFFFAOYSA-N
XLogP4.16
TPSA157.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.04
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate
CID 91218857
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
CID 134551571
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
5-ethyl-5-hydroxy-1-methoxyheptan-4-one
CID 103446928
bis(bis(2-methoxyethyl)-dimethylazanium);carbonate
CID 87147133

Frequently Asked Questions

What is the IUPAC name of 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate?
The IUPAC name of 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) is 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate 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 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate?
The InChIKey is HKFUCBIODOMCLQ-UHFFFAOYSA-N. 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.
What are the key properties of 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate?
3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate has a molecular weight of 719.04 g/mol, XLogP of 4.16, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate is sourced from PubChem (CID 58545257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).