[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

C30H60ClN3O6 — CID 88527029

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCN(C)C)C(C)=O)OC.Cl
InChIInChI=1S/C30H59N3O6.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-29(35)38-25-28(37-5)26-39-30(36)33(27(2)34)24-23-32(3)4;/h28H,6-26H2,1-5H3,(H,31,35);1H
InChIKeySDOBKFJCJAGPRV-UHFFFAOYSA-N
MW594.28 g/mol
LogP6.96
Rot. Bonds25

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride (PubChem CID 88527029) has the molecular formula C30H60ClN3O6 and a molecular weight of 594.28 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
PubChem CID88527029
Molecular FormulaC30H60ClN3O6
Molecular Weight594.28 g/mol
Exact Mass593.42
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCN(C)C)C(C)=O)OC.Cl
InChIInChI=1S/C30H59N3O6.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-29(35)38-25-28(37-5)26-39-30(36)33(27(2)34)24-23-32(3)4;/h28H,6-26H2,1-5H3,(H,31,35);1H
InChIKeySDOBKFJCJAGPRV-UHFFFAOYSA-N
XLogP6.96
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.28
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
CID 67947885
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
CID 57284508
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
CID 19829185
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate
CID 19829205
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
2,3-dimethoxypropyl N-(3-propoxypropyl)carbamate
CID 59185255
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate
CID 19829190
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride (CID 88527029) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCN(C)C)C(C)=O)OC.Cl.
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride?
The InChIKey is SDOBKFJCJAGPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O6.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-29(35)38-25-28(37-5)26-39-30(36)33(27(2)34)24-23-32(3)4;/h28H,6-26H2,1-5H3,(H,31,35);1H.
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride has a molecular weight of 594.28 g/mol, XLogP of 6.96, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride is sourced from PubChem (CID 88527029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).