[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide

C33H57IN2O7 — CID 19779800

IUPAC[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCC[n+]1ccccc1)OC(=O)OC.[I-]
InChIInChI=1S/C33H56N2O7.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-34-32(37)41-29-30(42-33(38)39-2)28-40-31(36)23-22-27-35-25-20-18-21-26-35;/h18,20-21,25-26,30H,3-17,19,22-24,27-29H2,1-2H3;1H
InChIKeyCDGODIHWUILTLS-UHFFFAOYSA-N
MW720.73 g/mol
LogP4.44
Rot. Bonds26

About [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide

[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide (PubChem CID 19779800) has the molecular formula C33H57IN2O7 and a molecular weight of 720.73 g/mol. Its IUPAC name is [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide.

Molecular Properties

Compound Name[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
PubChem CID19779800
Molecular FormulaC33H57IN2O7
Molecular Weight720.73 g/mol
Exact Mass720.32
IUPAC Name[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCC[n+]1ccccc1)OC(=O)OC.[I-]
InChIInChI=1S/C33H56N2O7.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-34-32(37)41-29-30(42-33(38)39-2)28-40-31(36)23-22-27-35-25-20-18-21-26-35;/h18,20-21,25-26,30H,3-17,19,22-24,27-29H2,1-2H3;1H
InChIKeyCDGODIHWUILTLS-UHFFFAOYSA-N
XLogP4.44
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.73
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
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
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
CID 70371607
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073

Frequently Asked Questions

What is the IUPAC name of [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide?
The IUPAC name of [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide (CID 19779800) is [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide.
What is the SMILES notation for [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide?
The canonical SMILES for [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCC[n+]1ccccc1)OC(=O)OC.[I-].
What is the InChIKey of [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide?
The InChIKey is CDGODIHWUILTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O7.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-34-32(37)41-29-30(42-33(38)39-2)28-40-31(36)23-22-27-35-25-20-18-21-26-35;/h18,20-21,25-26,30H,3-17,19,22-24,27-29H2,1-2H3;1H.
What are the key properties of [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide?
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide has a molecular weight of 720.73 g/mol, XLogP of 4.44, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide is sourced from PubChem (CID 19779800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).