dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium

C13H29N2O4S+ — CID 89398817

IUPACdimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
SMILESCCC(C)C(=O)NCC[N+](C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C13H28N2O4S/c1-5-12(2)13(16)14-8-10-15(3,4)9-6-7-11-20(17,18)19/h12H,5-11H2,1-4H3,(H-,14,16,17,18,19)/p+1
InChIKeyCNMWZKVLTBKVET-UHFFFAOYSA-O
MW309.45 g/mol
LogP0.89
Rot. Bonds10

About dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium

dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium (PubChem CID 89398817) has the molecular formula C13H29N2O4S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
PubChem CID89398817
Molecular FormulaC13H29N2O4S+
Molecular Weight309.45 g/mol
Exact Mass309.18
IUPAC Namedimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
SMILESCCC(C)C(=O)NCC[N+](C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C13H28N2O4S/c1-5-12(2)13(16)14-8-10-15(3,4)9-6-7-11-20(17,18)19/h12H,5-11H2,1-4H3,(H-,14,16,17,18,19)/p+1
InChIKeyCNMWZKVLTBKVET-UHFFFAOYSA-O
XLogP0.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium
CID 89398810
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium
CID 152866138
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
2-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
CID 89398824
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
CID 121423164
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium?
The IUPAC name of dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium (CID 89398817) is dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium.
What is the SMILES notation for dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium?
The canonical SMILES for dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium is CCC(C)C(=O)NCC[N+](C)(C)CCCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium?
The InChIKey is CNMWZKVLTBKVET-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H28N2O4S/c1-5-12(2)13(16)14-8-10-15(3,4)9-6-7-11-20(17,18)19/h12H,5-11H2,1-4H3,(H-,14,16,17,18,19)/p+1.
What are the key properties of dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium?
dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium has a molecular weight of 309.45 g/mol, XLogP of 0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium is sourced from PubChem (CID 89398817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).