carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium

C15H32NO2S+ — CID 101240916

IUPACcarboxymethyl-dimethyl-(11-sulfanylundecyl)azanium
SMILESC[N+](C)(CCCCCCCCCCCS)CC(=O)O
InChIInChI=1S/C15H31NO2S/c1-16(2,14-15(17)18)12-10-8-6-4-3-5-7-9-11-13-19/h3-14H2,1-2H3,(H-,17,18,19)/p+1
InChIKeyZQXNVDVMRANGHM-UHFFFAOYSA-O
MW290.49 g/mol
LogP3.59
Rot. Bonds13

About carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium

carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium (PubChem CID 101240916) has the molecular formula C15H32NO2S+ and a molecular weight of 290.49 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(11-sulfanylundecyl)azanium
PubChem CID101240916
Molecular FormulaC15H32NO2S+
Molecular Weight290.49 g/mol
Exact Mass290.21
IUPAC Namecarboxymethyl-dimethyl-(11-sulfanylundecyl)azanium
SMILESC[N+](C)(CCCCCCCCCCCS)CC(=O)O
InChIInChI=1S/C15H31NO2S/c1-16(2,14-15(17)18)12-10-8-6-4-3-5-7-9-11-13-19/h3-14H2,1-2H3,(H-,17,18,19)/p+1
InChIKeyZQXNVDVMRANGHM-UHFFFAOYSA-O
XLogP3.59
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 54427738
carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
CID 57255272
3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium
CID 134504205
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium
CID 88966423
[2-(dimethylamino)-2-oxoethyl]-[6-[[2-(dimethylamino)-2-oxoethyl]-dimethylazaniumyl]hexyl]-dimethylazanium
CID 24833334
carboxymethyl-(2-methoxyethyl)-dimethylazanium
CID 118019684
carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
CID 139596056

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium (CID 101240916) is carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium is C[N+](C)(CCCCCCCCCCCS)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium?
The InChIKey is ZQXNVDVMRANGHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H31NO2S/c1-16(2,14-15(17)18)12-10-8-6-4-3-5-7-9-11-13-19/h3-14H2,1-2H3,(H-,17,18,19)/p+1.
What are the key properties of carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium?
carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium has a molecular weight of 290.49 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium is sourced from PubChem (CID 101240916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).