butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium

C100H201N8O24+7 — CID 159196926

IUPACbutyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium
SMILESCCCC[N+](C)(C)CCC(=O)OCCC.CCCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC.CCCOC(=O)CCN(C)CCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC.CCCOC(=O)CC[N+](C)(C)CCC[N+](C)(C)CCC(=O)OCCC.CCCOC(=O)CC[N+](C)(CCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC)CCC(=O)OCCC
InChIInChI=1S/C29H56N2O8.C23H45N2O6.C19H40N2O4.C17H34NO4.C12H26NO2/c1-7-22-36-26(32)12-18-30(5,19-13-27(33)37-23-8-2)16-11-17-31(6,20-14-28(34)38-24-9-3)21-15-29(35)39-25-10-4;1-6-18-29-21(26)10-14-24(4)13-9-15-25(5,16-11-22(27)30-19-7-2)17-12-23(28)31-20-8-3;1-7-16-24-18(22)10-14-20(3,4)12-9-13-21(5,6)15-11-19(23)25-17-8-2;1-5-8-11-18(4,12-9-16(19)21-14-6-2)13-10-17(20)22-15-7-3;1-5-7-9-13(3,4)10-8-12(14)15-11-6-2/h7-25H2,1-6H3;6-20H2,1-5H3;7-17H2,1-6H3;5-15H2,1-4H3;5-11H2,1-4H3/q+2;+1;+2;2*+1
InChIKeyWJZSJVLYOBEABN-UHFFFAOYSA-N
MW1899.74 g/mol
LogP13.77
Rot. Bonds78

About butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium

butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium (PubChem CID 159196926) has the molecular formula C100H201N8O24+7 and a molecular weight of 1899.74 g/mol. Its IUPAC name is butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium.

Molecular Properties

Compound Namebutyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium
PubChem CID159196926
Molecular FormulaC100H201N8O24+7
Molecular Weight1899.74 g/mol
Exact Mass1898.47
IUPAC Namebutyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium
SMILESCCCC[N+](C)(C)CCC(=O)OCCC.CCCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC.CCCOC(=O)CCN(C)CCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC.CCCOC(=O)CC[N+](C)(C)CCC[N+](C)(C)CCC(=O)OCCC.CCCOC(=O)CC[N+](C)(CCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC)CCC(=O)OCCC
InChIInChI=1S/C29H56N2O8.C23H45N2O6.C19H40N2O4.C17H34NO4.C12H26NO2/c1-7-22-36-26(32)12-18-30(5,19-13-27(33)37-23-8-2)16-11-17-31(6,20-14-28(34)38-24-9-3)21-15-29(35)39-25-10-4;1-6-18-29-21(26)10-14-24(4)13-9-15-25(5,16-11-22(27)30-19-7-2)17-12-23(28)31-20-8-3;1-7-16-24-18(22)10-14-20(3,4)12-9-13-21(5,6)15-11-19(23)25-17-8-2;1-5-8-11-18(4,12-9-16(19)21-14-6-2)13-10-17(20)22-15-7-3;1-5-7-9-13(3,4)10-8-12(14)15-11-6-2/h7-25H2,1-6H3;6-20H2,1-5H3;7-17H2,1-6H3;5-15H2,1-4H3;5-11H2,1-4H3/q+2;+1;+2;2*+1
InChIKeyWJZSJVLYOBEABN-UHFFFAOYSA-N
XLogP13.77
TPSA318.84 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds78
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.74
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium with MolForge

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Related Compounds

butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium
CID 58040599
2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240982
2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240984
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
butyl 3-[ethyl(methyl)amino]propanoate
CID 20769162
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium
CID 123840070
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium?
The IUPAC name of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium (CID 159196926) is butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium.
What is the SMILES notation for butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium?
The canonical SMILES for butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium is CCCC[N+](C)(C)CCC(=O)OCCC.CCCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC.CCCOC(=O)CCN(C)CCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC.CCCOC(=O)CC[N+](C)(C)CCC[N+](C)(C)CCC(=O)OCCC.CCCOC(=O)CC[N+](C)(CCC[N+](C)(CCC(=O)OCCC)CCC(=O)OCCC)CCC(=O)OCCC.
What is the InChIKey of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium?
The InChIKey is WJZSJVLYOBEABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O8.C23H45N2O6.C19H40N2O4.C17H34NO4.C12H26NO2/c1-7-22-36-26(32)12-18-30(5,19-13-27(33)37-23-8-2)16-11-17-31(6,20-14-28(34)38-24-9-3)21-15-29(35)39-25-10-4;1-6-18-29-21(26)10-14-24(4)13-9-15-25(5,16-11-22(27)30-19-7-2)17-12-23(28)31-20-8-3;1-7-16-24-18(22)10-14-20(3,4)12-9-13-21(5,6)15-11-19(23)25-17-8-2;1-5-8-11-18(4,12-9-16(19)21-14-6-2)13-10-17(20)22-15-7-3;1-5-7-9-13(3,4)10-8-12(14)15-11-6-2/h7-25H2,1-6H3;6-20H2,1-5H3;7-17H2,1-6H3;5-15H2,1-4H3;5-11H2,1-4H3/q+2;+1;+2;2*+1.
What are the key properties of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium?
butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium has a molecular weight of 1899.74 g/mol, XLogP of 13.77, 78 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium is sourced from PubChem (CID 159196926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).