disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide

C34H72N4Na2O8S2+2 — CID 157074763

IUPACdisodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide
SMILESCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)C)S(=O)(=O)[O-].O=S(=O)=O.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[Na+].[Na+]
InChIInChI=1S/C18H38N2O4S.C16H34N2O.2Na.O3S/c1-5-12-17(25(22,23)24)13-9-7-6-8-10-14-18(21)19-15-11-16-20(2,3)4;1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;;;1-4(2)3/h17H,5-16H2,1-4H3,(H-,19,21,22,23,24);1,5-15H2,2-4H3,(H,17,19);;;/q;;2*+1;
InChIKeyXJBZXQCIYJGFSN-UHFFFAOYSA-N
MW775.08 g/mol
LogP-1.20
Rot. Bonds27

About disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide

disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide (PubChem CID 157074763) has the molecular formula C34H72N4Na2O8S2+2 and a molecular weight of 775.08 g/mol. Its IUPAC name is disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide.

Molecular Properties

Compound Namedisodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide
PubChem CID157074763
Molecular FormulaC34H72N4Na2O8S2+2
Molecular Weight775.08 g/mol
Exact Mass774.46
IUPAC Namedisodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide
SMILESCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)C)S(=O)(=O)[O-].O=S(=O)=O.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[Na+].[Na+]
InChIInChI=1S/C18H38N2O4S.C16H34N2O.2Na.O3S/c1-5-12-17(25(22,23)24)13-9-7-6-8-10-14-18(21)19-15-11-16-20(2,3)4;1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;;;1-4(2)3/h17H,5-16H2,1-4H3,(H-,19,21,22,23,24);1,5-15H2,2-4H3,(H,17,19);;;/q;;2*+1;
InChIKeyXJBZXQCIYJGFSN-UHFFFAOYSA-N
XLogP-1.20
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.08
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
CID 140615701
pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)
CID 161040980
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium
CID 140615714
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)
CID 158060918

Frequently Asked Questions

What is the IUPAC name of disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide?
The IUPAC name of disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide (CID 157074763) is disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide.
What is the SMILES notation for disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide?
The canonical SMILES for disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide is CCCC(CCCCCCCC(=O)NCCC[N+](C)(C)C)S(=O)(=O)[O-].O=S(=O)=O.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[Na+].[Na+].
What is the InChIKey of disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide?
The InChIKey is XJBZXQCIYJGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O4S.C16H34N2O.2Na.O3S/c1-5-12-17(25(22,23)24)13-9-7-6-8-10-14-18(21)19-15-11-16-20(2,3)4;1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;;;1-4(2)3/h17H,5-16H2,1-4H3,(H-,19,21,22,23,24);1,5-15H2,2-4H3,(H,17,19);;;/q;;2*+1;.
What are the key properties of disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide?
disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide has a molecular weight of 775.08 g/mol, XLogP of -1.20, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide is sourced from PubChem (CID 157074763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).