[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate

C32H57N2O5+ — CID 67882206

IUPAC[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)CCC[n+]1ccccc1)OC
InChIInChI=1S/C32H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-33-32(36)39-29-30(37-2)28-38-31(35)23-22-27-34-25-20-18-21-26-34/h18,20-21,25-26,30H,3-17,19,22-24,27-29H2,1-2H3/p+1/t30-/m0/s1
InChIKeyDTARHRNIDIYDFU-PMERELPUSA-O
MW549.82 g/mol
LogP7.30
Rot. Bonds26

About [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate

[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate (PubChem CID 67882206) has the molecular formula C32H57N2O5+ and a molecular weight of 549.82 g/mol. Its IUPAC name is [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
PubChem CID67882206
Molecular FormulaC32H57N2O5+
Molecular Weight549.82 g/mol
Exact Mass549.43
IUPAC Name[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)CCC[n+]1ccccc1)OC
InChIInChI=1S/C32H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-33-32(36)39-29-30(37-2)28-38-31(35)23-22-27-34-25-20-18-21-26-34/h18,20-21,25-26,30H,3-17,19,22-24,27-29H2,1-2H3/p+1/t30-/m0/s1
InChIKeyDTARHRNIDIYDFU-PMERELPUSA-O
XLogP7.30
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
CID 70371607
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
CID 67882257
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride
CID 19779776

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate?
The IUPAC name of [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate (CID 67882206) is [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate.
What is the SMILES notation for [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate?
The canonical SMILES for [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)CCC[n+]1ccccc1)OC.
What is the InChIKey of [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate?
The InChIKey is DTARHRNIDIYDFU-PMERELPUSA-O. The full InChI is InChI=1S/C32H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-33-32(36)39-29-30(37-2)28-38-31(35)23-22-27-34-25-20-18-21-26-34/h18,20-21,25-26,30H,3-17,19,22-24,27-29H2,1-2H3/p+1/t30-/m0/s1.
What are the key properties of [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate?
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate has a molecular weight of 549.82 g/mol, XLogP of 7.30, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate is sourced from PubChem (CID 67882206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).