carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium

C30H60N3O7+ — CID 19829293

IUPACcarboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCC[N+](C)(C)CC(=O)O)OC
InChIInChI=1S/C30H59N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-29(36)39-25-27(38-4)26-40-30(37)32-22-23-33(2,3)24-28(34)35/h27H,5-26H2,1-4H3,(H2-,31,32,34,35,36,37)/p+1
InChIKeyXSMYPJIKFJFTRV-UHFFFAOYSA-O
MW574.82 g/mol
LogP5.88
Rot. Bonds27

About carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium

carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium (PubChem CID 19829293) has the molecular formula C30H60N3O7+ and a molecular weight of 574.82 g/mol. Its IUPAC name is carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
PubChem CID19829293
Molecular FormulaC30H60N3O7+
Molecular Weight574.82 g/mol
Exact Mass574.44
IUPAC Namecarboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCC[N+](C)(C)CC(=O)O)OC
InChIInChI=1S/C30H59N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-29(36)39-25-27(38-4)26-40-30(37)32-22-23-33(2,3)24-28(34)35/h27H,5-26H2,1-4H3,(H2-,31,32,34,35,36,37)/p+1
InChIKeyXSMYPJIKFJFTRV-UHFFFAOYSA-O
XLogP5.88
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 55.88
H-Bond Donors ≤ 53
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

2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
(2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride
CID 19829193
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium (CID 19829293) is carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCC[N+](C)(C)CC(=O)O)OC.
What is the InChIKey of carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium?
The InChIKey is XSMYPJIKFJFTRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H59N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-29(36)39-25-27(38-4)26-40-30(37)32-22-23-33(2,3)24-28(34)35/h27H,5-26H2,1-4H3,(H2-,31,32,34,35,36,37)/p+1.
What are the key properties of carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium?
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium has a molecular weight of 574.82 g/mol, XLogP of 5.88, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 19829293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).