[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium

C24H55N2O7SSi4+ — CID 156682479

IUPAC[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium
SMILESCC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCS(=O)(=O)O)(C[Si](=O)CC)O[Si](C)(C)C
InChIInChI=1S/C24H54N2O7SSi4/c1-8-35(31)22-38(23-36(32)9-2,33-37(5,6)7)21-15-17-25-24(27)16-11-10-12-18-26(3,4)19-13-14-20-34(28,29)30/h8-23H2,1-7H3,(H-,25,27,28,29,30)/p+1
InChIKeySJXGIYDADCSEJY-UHFFFAOYSA-O
MW628.12 g/mol
LogP4.56
Rot. Bonds23

About [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium

[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium (PubChem CID 156682479) has the molecular formula C24H55N2O7SSi4+ and a molecular weight of 628.12 g/mol. Its IUPAC name is [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium.

Molecular Properties

Compound Name[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium
PubChem CID156682479
Molecular FormulaC24H55N2O7SSi4+
Molecular Weight628.12 g/mol
Exact Mass627.28
IUPAC Name[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium
SMILESCC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCS(=O)(=O)O)(C[Si](=O)CC)O[Si](C)(C)C
InChIInChI=1S/C24H54N2O7SSi4/c1-8-35(31)22-38(23-36(32)9-2,33-37(5,6)7)21-15-17-25-24(27)16-11-10-12-18-26(3,4)19-13-14-20-34(28,29)30/h8-23H2,1-7H3,(H-,25,27,28,29,30)/p+1
InChIKeySJXGIYDADCSEJY-UHFFFAOYSA-O
XLogP4.56
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.12
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate
CID 166047651
[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-prop-2-ynylazanium
CID 169031165
[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazanium;molecular hydrogen;chloride
CID 167672800
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757

Frequently Asked Questions

What is the IUPAC name of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
The IUPAC name of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium (CID 156682479) is [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
The canonical SMILES for [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium is CC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCS(=O)(=O)O)(C[Si](=O)CC)O[Si](C)(C)C.
What is the InChIKey of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
The InChIKey is SJXGIYDADCSEJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H54N2O7SSi4/c1-8-35(31)22-38(23-36(32)9-2,33-37(5,6)7)21-15-17-25-24(27)16-11-10-12-18-26(3,4)19-13-14-20-34(28,29)30/h8-23H2,1-7H3,(H-,25,27,28,29,30)/p+1.
What are the key properties of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium has a molecular weight of 628.12 g/mol, XLogP of 4.56, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 156682479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).