2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

C14H31N2O6S+ — CID 89398824

IUPAC2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCOCC(C)(COC)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C14H30N2O6S/c1-14(11-21-4,12-22-5)13(17)15-7-9-16(2,3)8-6-10-23(18,19)20/h6-12H2,1-5H3,(H-,15,17,18,19,20)/p+1
InChIKeyXMAVXYQMEZQVPN-UHFFFAOYSA-O
MW355.48 g/mol
LogP-0.24
Rot. Bonds12

About 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 89398824) has the molecular formula C14H31N2O6S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID89398824
Molecular FormulaC14H31N2O6S+
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCOCC(C)(COC)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C14H30N2O6S/c1-14(11-21-4,12-22-5)13(17)15-7-9-16(2,3)8-6-10-23(18,19)20/h6-12H2,1-5H3,(H-,15,17,18,19,20)/p+1
InChIKeyXMAVXYQMEZQVPN-UHFFFAOYSA-O
XLogP-0.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium 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

dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
CID 59745216
3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 153279829
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (CID 89398824) is 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is COCC(C)(COC)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is XMAVXYQMEZQVPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H30N2O6S/c1-14(11-21-4,12-22-5)13(17)15-7-9-16(2,3)8-6-10-23(18,19)20/h6-12H2,1-5H3,(H-,15,17,18,19,20)/p+1.
What are the key properties of 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 355.48 g/mol, XLogP of -0.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 89398824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).