(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite

C25H53NO3P+ — CID 166988018

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOP(O)OC1CC[N+](C)(C)CC1
InChIInChI=1S/C25H53NO3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-30(27)29-25-20-22-26(2,3)23-21-25/h25,27H,4-24H2,1-3H3/q+1
InChIKeySUTALVSHUDZLDW-UHFFFAOYSA-N
MW446.68 g/mol
LogP7.74
Rot. Bonds20

About (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite

(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite (PubChem CID 166988018) has the molecular formula C25H53NO3P+ and a molecular weight of 446.68 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite
PubChem CID166988018
Molecular FormulaC25H53NO3P+
Molecular Weight446.68 g/mol
Exact Mass446.38
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOP(O)OC1CC[N+](C)(C)CC1
InChIInChI=1S/C25H53NO3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-30(27)29-25-20-22-26(2,3)23-21-25/h25,27H,4-24H2,1-3H3/q+1
InChIKeySUTALVSHUDZLDW-UHFFFAOYSA-N
XLogP7.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite (CID 166988018) is (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite is CCCCCCCCCCCCCCCCCCOP(O)OC1CC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite?
The InChIKey is SUTALVSHUDZLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-30(27)29-25-20-22-26(2,3)23-21-25/h25,27H,4-24H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite?
(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite has a molecular weight of 446.68 g/mol, XLogP of 7.74, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite is sourced from PubChem (CID 166988018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).