(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride

C37H60ClNO4 — CID 19779776

IUPAC(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC[n+]1ccccc1)OCc1ccccc1.[Cl-]
InChIInChI=1S/C37H60NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-40-33-36(41-32-35-25-19-17-20-26-35)34-42-37(39)27-24-30-38-28-21-18-22-29-38;/h17-22,25-26,28-29,36H,2-16,23-24,27,30-34H2,1H3;1H/q+1;/p-1
InChIKeyNHFMBQISPNACNI-UHFFFAOYSA-M
MW618.34 g/mol
LogP6.16
Rot. Bonds28

About (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride

(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride (PubChem CID 19779776) has the molecular formula C37H60ClNO4 and a molecular weight of 618.34 g/mol. Its IUPAC name is (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride.

Molecular Properties

Compound Name(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride
PubChem CID19779776
Molecular FormulaC37H60ClNO4
Molecular Weight618.34 g/mol
Exact Mass617.42
IUPAC Name(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC[n+]1ccccc1)OCc1ccccc1.[Cl-]
InChIInChI=1S/C37H60NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-40-33-36(41-32-35-25-19-17-20-26-35)34-42-37(39)27-24-30-38-28-21-18-22-29-38;/h17-22,25-26,28-29,36H,2-16,23-24,27,30-34H2,1H3;1H/q+1;/p-1
InChIKeyNHFMBQISPNACNI-UHFFFAOYSA-M
XLogP6.16
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.34
LogP ≤ 56.16
H-Bond Donors ≤ 50
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

[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
2,3-didecoxypropyl decanoate
CID 87344729
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740

Frequently Asked Questions

What is the IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride?
The IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride (CID 19779776) is (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride.
What is the SMILES notation for (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride?
The canonical SMILES for (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride is CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC[n+]1ccccc1)OCc1ccccc1.[Cl-].
What is the InChIKey of (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride?
The InChIKey is NHFMBQISPNACNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H60NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-40-33-36(41-32-35-25-19-17-20-26-35)34-42-37(39)27-24-30-38-28-21-18-22-29-38;/h17-22,25-26,28-29,36H,2-16,23-24,27,30-34H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride?
(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride has a molecular weight of 618.34 g/mol, XLogP of 6.16, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride is sourced from PubChem (CID 19779776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).