carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium

C48H88N4O8+2 — CID 132582979

IUPACcarboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(CCCCCCCCCCCC)C(=O)NCCC[N+](C)(C)CC(=O)O)cc1)C(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C48H86N4O8/c1-7-9-11-13-15-17-19-21-23-25-29-43(47(57)49-35-27-37-51(3,4)39-45(53)54)59-41-31-33-42(34-32-41)60-44(30-26-24-22-20-18-16-14-12-10-8-2)48(58)50-36-28-38-52(5,6)40-46(55)56/h31-34,43-44H,7-30,35-40H2,1-6H3,(H2-2,49,50,53,54,55,56,57,58)/p+2
InChIKeyVPMOIOLIBRLQCK-UHFFFAOYSA-P
MW849.25 g/mol
LogP9.14
Rot. Bonds40

About carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium

carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium (PubChem CID 132582979) has the molecular formula C48H88N4O8+2 and a molecular weight of 849.25 g/mol. Its IUPAC name is carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium
PubChem CID132582979
Molecular FormulaC48H88N4O8+2
Molecular Weight849.25 g/mol
Exact Mass848.66
IUPAC Namecarboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(CCCCCCCCCCCC)C(=O)NCCC[N+](C)(C)CC(=O)O)cc1)C(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C48H86N4O8/c1-7-9-11-13-15-17-19-21-23-25-29-43(47(57)49-35-27-37-51(3,4)39-45(53)54)59-41-31-33-42(34-32-41)60-44(30-26-24-22-20-18-16-14-12-10-8-2)48(58)50-36-28-38-52(5,6)40-46(55)56/h31-34,43-44H,7-30,35-40H2,1-6H3,(H2-2,49,50,53,54,55,56,57,58)/p+2
InChIKeyVPMOIOLIBRLQCK-UHFFFAOYSA-P
XLogP9.14
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.25
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium
CID 87174060
ethyl 2-phenoxydecanoate
CID 101000092
N-(3-butoxypropyl)-2-phenoxybutanamide
CID 4557068
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
carboxymethyl-docosyl-dimethylazanium
CID 21149404
3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid
CID 123509998
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
2-phenoxyhexadecanethioic S-acid
CID 142789333
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium (CID 132582979) is carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium is CCCCCCCCCCCCC(Oc1ccc(OC(CCCCCCCCCCCC)C(=O)NCCC[N+](C)(C)CC(=O)O)cc1)C(=O)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium?
The InChIKey is VPMOIOLIBRLQCK-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H86N4O8/c1-7-9-11-13-15-17-19-21-23-25-29-43(47(57)49-35-27-37-51(3,4)39-45(53)54)59-41-31-33-42(34-32-41)60-44(30-26-24-22-20-18-16-14-12-10-8-2)48(58)50-36-28-38-52(5,6)40-46(55)56/h31-34,43-44H,7-30,35-40H2,1-6H3,(H2-2,49,50,53,54,55,56,57,58)/p+2.
What are the key properties of carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium?
carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium has a molecular weight of 849.25 g/mol, XLogP of 9.14, 40 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium is sourced from PubChem (CID 132582979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).