dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium

C17H39N2O3S+ — CID 135241233

IUPACdimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCC(NC)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C17H38N2O3S/c1-5-6-7-8-9-10-11-12-14-17(18-2)19(3,4)15-13-16-23(20,21)22/h17-18H,5-16H2,1-4H3/p+1
InChIKeyOUJLEEWKNCYIBI-UHFFFAOYSA-O
MW351.58 g/mol
LogP3.42
Rot. Bonds15

About dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium

dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium (PubChem CID 135241233) has the molecular formula C17H39N2O3S+ and a molecular weight of 351.58 g/mol. Its IUPAC name is dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium
PubChem CID135241233
Molecular FormulaC17H39N2O3S+
Molecular Weight351.58 g/mol
Exact Mass351.27
IUPAC Namedimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCC(NC)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C17H38N2O3S/c1-5-6-7-8-9-10-11-12-14-17(18-2)19(3,4)15-13-16-23(20,21)22/h17-18H,5-16H2,1-4H3/p+1
InChIKeyOUJLEEWKNCYIBI-UHFFFAOYSA-O
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium
CID 91278140
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium
CID 170444847
dimethyl-octadecanoyl-(3-sulfopropyl)azanium
CID 101150998
decane-1-sulfonic acid
CID 157391186
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
9,10-dichlorooctadecane-1-sulfonic acid
CID 20540418
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium (CID 135241233) is dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium is CCCCCCCCCCC(NC)[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium?
The InChIKey is OUJLEEWKNCYIBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38N2O3S/c1-5-6-7-8-9-10-11-12-14-17(18-2)19(3,4)15-13-16-23(20,21)22/h17-18H,5-16H2,1-4H3/p+1.
What are the key properties of dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium?
dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium has a molecular weight of 351.58 g/mol, XLogP of 3.42, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 135241233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).