[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride

C31H56ClN3O4 — CID 67882255

IUPAC[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCC[n+]1ccccc1)C(=O)NC.[Cl-]
InChIInChI=1S/C31H55N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-37-27-29(30(35)32-2)28-38-31(36)33-22-25-34-23-19-18-20-24-34;/h18-20,23-24,29H,3-17,21-22,25-28H2,1-2H3,(H-,32,33,35,36);1H/t29-;/m1./s1
InChIKeyHYGZIKKORFFBMI-XXIQNXCHSA-N
MW570.26 g/mol
LogP3.34
Rot. Bonds25

About [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride

[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride (PubChem CID 67882255) has the molecular formula C31H56ClN3O4 and a molecular weight of 570.26 g/mol. Its IUPAC name is [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride.

Molecular Properties

Compound Name[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride
PubChem CID67882255
Molecular FormulaC31H56ClN3O4
Molecular Weight570.26 g/mol
Exact Mass569.40
IUPAC Name[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCC[n+]1ccccc1)C(=O)NC.[Cl-]
InChIInChI=1S/C31H55N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-37-27-29(30(35)32-2)28-38-31(36)33-22-25-34-23-19-18-20-24-34;/h18-20,23-24,29H,3-17,21-22,25-28H2,1-2H3,(H-,32,33,35,36);1H/t29-;/m1./s1
InChIKeyHYGZIKKORFFBMI-XXIQNXCHSA-N
XLogP3.34
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
CID 67882257
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
CID 15230848
(2R)-4-dimethoxyphosphoryl-2-(hexadecoxymethyl)-N-methylbutanamide
CID 87197610
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 22186501
2-(butoxymethyl)-N-methylpentanamide
CID 140571341

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride?
The IUPAC name of [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride (CID 67882255) is [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride.
What is the SMILES notation for [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride?
The canonical SMILES for [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride is CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCC[n+]1ccccc1)C(=O)NC.[Cl-].
What is the InChIKey of [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride?
The InChIKey is HYGZIKKORFFBMI-XXIQNXCHSA-N. The full InChI is InChI=1S/C31H55N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-37-27-29(30(35)32-2)28-38-31(36)33-22-25-34-23-19-18-20-24-34;/h18-20,23-24,29H,3-17,21-22,25-28H2,1-2H3,(H-,32,33,35,36);1H/t29-;/m1./s1.
What are the key properties of [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride?
[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride has a molecular weight of 570.26 g/mol, XLogP of 3.34, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride is sourced from PubChem (CID 67882255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).