(1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate

C31H58NO5P — CID 45269648

IUPAC(1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1.O
InChIInChI=1S/C31H56NO4P.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-35-37(33,34)36-31-24-26-32(2,27-25-31)29-30-22-19-18-20-23-30;/h18-20,22-23,31H,3-17,21,24-29H2,1-2H3;1H2
InChIKeyDEKJLAJLXRHCAY-UHFFFAOYSA-N
MW555.78 g/mol
LogP7.73
Rot. Bonds22

About (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate

(1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate (PubChem CID 45269648) has the molecular formula C31H58NO5P and a molecular weight of 555.78 g/mol. Its IUPAC name is (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate.

Molecular Properties

Compound Name(1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate
PubChem CID45269648
Molecular FormulaC31H58NO5P
Molecular Weight555.78 g/mol
Exact Mass555.41
IUPAC Name(1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1.O
InChIInChI=1S/C31H56NO4P.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-35-37(33,34)36-31-24-26-32(2,27-25-31)29-30-22-19-18-20-23-30;/h18-20,22-23,31H,3-17,21,24-29H2,1-2H3;1H2
InChIKeyDEKJLAJLXRHCAY-UHFFFAOYSA-N
XLogP7.73
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate?
The IUPAC name of (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate (CID 45269648) is (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate.
What is the SMILES notation for (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate?
The canonical SMILES for (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1.O.
What is the InChIKey of (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate?
The InChIKey is DEKJLAJLXRHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56NO4P.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-35-37(33,34)36-31-24-26-32(2,27-25-31)29-30-22-19-18-20-23-30;/h18-20,22-23,31H,3-17,21,24-29H2,1-2H3;1H2.
What are the key properties of (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate?
(1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate has a molecular weight of 555.78 g/mol, XLogP of 7.73, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate is sourced from PubChem (CID 45269648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).