[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate

C32H62N3O6+ — CID 19829205

IUPAC[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC(CO)COC(=O)N(CC[N+]1(C)CCCC1)C(C)=O
InChIInChI=1S/C32H61N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-31(38)41-30(27-36)28-40-32(39)34(29(2)37)23-26-35(3)24-20-21-25-35/h30,36H,4-28H2,1-3H3/p+1
InChIKeyYHSZOFRHYIWZHM-UHFFFAOYSA-O
MW584.86 g/mol
LogP6.56
Rot. Bonds24

About [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate

[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate (PubChem CID 19829205) has the molecular formula C32H62N3O6+ and a molecular weight of 584.86 g/mol. Its IUPAC name is [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate
PubChem CID19829205
Molecular FormulaC32H62N3O6+
Molecular Weight584.86 g/mol
Exact Mass584.46
IUPAC Name[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC(CO)COC(=O)N(CC[N+]1(C)CCCC1)C(C)=O
InChIInChI=1S/C32H61N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-31(38)41-30(27-36)28-40-32(39)34(29(2)37)23-26-35(3)24-20-21-25-35/h30,36H,4-28H2,1-3H3/p+1
InChIKeyYHSZOFRHYIWZHM-UHFFFAOYSA-O
XLogP6.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 56.56
H-Bond Donors ≤ 52
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'}

Analyze [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 88527029
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
CID 67947885
[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate
CID 59521869
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
CID 57284508
[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 19361179
2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate?
The IUPAC name of [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate (CID 19829205) is [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate.
What is the SMILES notation for [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate?
The canonical SMILES for [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC(CO)COC(=O)N(CC[N+]1(C)CCCC1)C(C)=O.
What is the InChIKey of [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate?
The InChIKey is YHSZOFRHYIWZHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H61N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-31(38)41-30(27-36)28-40-32(39)34(29(2)37)23-26-35(3)24-20-21-25-35/h30,36H,4-28H2,1-3H3/p+1.
What are the key properties of [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate?
[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate has a molecular weight of 584.86 g/mol, XLogP of 6.56, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate is sourced from PubChem (CID 19829205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).