3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C25H50N4O7S2+2 — CID 146236857

IUPAC3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)OS(=O)(=O)CCC[N+](C)(C)CCCNC(=O)C(=C)C
InChIInChI=1S/C25H48N4O7S2/c1-22(2)24(30)26-14-11-17-28(5,6)16-9-10-20-37(32,33)36-38(34,35)21-13-19-29(7,8)18-12-15-27-25(31)23(3)4/h1,3,9-21H2,2,4-8H3/p+2
InChIKeyPLETXTILSBEGCD-UHFFFAOYSA-P
MW582.83 g/mol
LogP1.15
Rot. Bonds21

About 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 146236857) has the molecular formula C25H50N4O7S2+2 and a molecular weight of 582.83 g/mol. Its IUPAC name is 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID146236857
Molecular FormulaC25H50N4O7S2+2
Molecular Weight582.83 g/mol
Exact Mass582.31
IUPAC Name3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)OS(=O)(=O)CCC[N+](C)(C)CCCNC(=O)C(=C)C
InChIInChI=1S/C25H48N4O7S2/c1-22(2)24(30)26-14-11-17-28(5,6)16-9-10-20-37(32,33)36-38(34,35)21-13-19-29(7,8)18-12-15-27-25(31)23(3)4/h1,3,9-21H2,2,4-8H3/p+2
InChIKeyPLETXTILSBEGCD-UHFFFAOYSA-P
XLogP1.15
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.83
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109
(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 121335182
4-[[2-[dimethyl(trimethylsilyloxy)silyl]ethyl-dimethylsilyl]oxy-dimethylsilyl]butyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;hydrobromide
CID 157309870
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014

Frequently Asked Questions

What is the IUPAC name of 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 146236857) is 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)OS(=O)(=O)CCC[N+](C)(C)CCCNC(=O)C(=C)C.
What is the InChIKey of 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is PLETXTILSBEGCD-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H48N4O7S2/c1-22(2)24(30)26-14-11-17-28(5,6)16-9-10-20-37(32,33)36-38(34,35)21-13-19-29(7,8)18-12-15-27-25(31)23(3)4/h1,3,9-21H2,2,4-8H3/p+2.
What are the key properties of 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 582.83 g/mol, XLogP of 1.15, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 146236857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).