dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium

C16H36N2O10S2+2 — CID 171465484

IUPACdimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
SMILESCC(C)C(=O)OCC[N+](C)(CCCOS(=O)(=O)O)CC[N+](C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C16H34N2O10S2/c1-15(2)16(19)26-13-11-18(5,7-6-12-27-29(20,21)22)9-8-17(3,4)10-14-28-30(23,24)25/h15H,6-14H2,1-5H3/p+2
InChIKeyYSDMTCKBLSDKHF-UHFFFAOYSA-P
MW480.60 g/mol
LogP-0.26
Rot. Bonds16

About dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium

dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium (PubChem CID 171465484) has the molecular formula C16H36N2O10S2+2 and a molecular weight of 480.60 g/mol. Its IUPAC name is dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
PubChem CID171465484
Molecular FormulaC16H36N2O10S2+2
Molecular Weight480.60 g/mol
Exact Mass480.18
IUPAC Namedimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
SMILESCC(C)C(=O)OCC[N+](C)(CCCOS(=O)(=O)O)CC[N+](C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C16H34N2O10S2/c1-15(2)16(19)26-13-11-18(5,7-6-12-27-29(20,21)22)9-8-17(3,4)10-14-28-30(23,24)25/h15H,6-14H2,1-5H3/p+2
InChIKeyYSDMTCKBLSDKHF-UHFFFAOYSA-P
XLogP-0.26
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
CID 171465522
2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
CID 163394782
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
hexadecyl-dimethyl-(4-sulfooxybutyl)azanium
CID 14625597
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
butyl hydrogen sulfate;hydrazine
CID 88762415
4-di(propan-2-yloxy)phosphinothioylsulfanylbutyl hydrogen sulfate
CID 15851140
propyl hydrogen sulfate;sulfane;urea
CID 174898459
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium?
The IUPAC name of dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium (CID 171465484) is dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium.
What is the SMILES notation for dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium?
The canonical SMILES for dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium is CC(C)C(=O)OCC[N+](C)(CCCOS(=O)(=O)O)CC[N+](C)(C)CCOS(=O)(=O)O.
What is the InChIKey of dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium?
The InChIKey is YSDMTCKBLSDKHF-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H34N2O10S2/c1-15(2)16(19)26-13-11-18(5,7-6-12-27-29(20,21)22)9-8-17(3,4)10-14-28-30(23,24)25/h15H,6-14H2,1-5H3/p+2.
What are the key properties of dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium?
dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium has a molecular weight of 480.60 g/mol, XLogP of -0.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium is sourced from PubChem (CID 171465484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).