4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate

C23H49N3O7S2 — CID 135274059

IUPAC4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate
SMILESCCC(C)C(=O)N(CCC[N+](C)(C)CCCCS(=O)(=O)[O-])CCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C23H49N3O7S2/c1-7-22(2)23(27)24(14-12-18-25(3,4)16-8-10-20-34(28,29)30)15-13-19-26(5,6)17-9-11-21-35(31,32)33/h22H,7-21H2,1-6H3
InChIKeyKNTGINSXNKRRMS-UHFFFAOYSA-N
MW543.79 g/mol
LogP1.44
Rot. Bonds20

About 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate

4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate (PubChem CID 135274059) has the molecular formula C23H49N3O7S2 and a molecular weight of 543.79 g/mol. Its IUPAC name is 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate
PubChem CID135274059
Molecular FormulaC23H49N3O7S2
Molecular Weight543.79 g/mol
Exact Mass543.30
IUPAC Name4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate
SMILESCCC(C)C(=O)N(CCC[N+](C)(C)CCCCS(=O)(=O)[O-])CCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C23H49N3O7S2/c1-7-22(2)23(27)24(14-12-18-25(3,4)16-8-10-20-34(28,29)30)15-13-19-26(5,6)17-9-11-21-35(31,32)33/h22H,7-21H2,1-6H3
InChIKeyKNTGINSXNKRRMS-UHFFFAOYSA-N
XLogP1.44
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.79
LogP ≤ 51.44
H-Bond Donors ≤ 50
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 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate with MolForge

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Related Compounds

4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
N-ethyl-N-(3-hydroxypropyl)-2-methylbutanamide
CID 115771825
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate (CID 135274059) is 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate is CCC(C)C(=O)N(CCC[N+](C)(C)CCCCS(=O)(=O)[O-])CCC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate?
The InChIKey is KNTGINSXNKRRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N3O7S2/c1-7-22(2)23(27)24(14-12-18-25(3,4)16-8-10-20-34(28,29)30)15-13-19-26(5,6)17-9-11-21-35(31,32)33/h22H,7-21H2,1-6H3.
What are the key properties of 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate?
4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate has a molecular weight of 543.79 g/mol, XLogP of 1.44, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 135274059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).