2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate

C33H64NO6P — CID 45268799

IUPAC2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](C)(Cc2ccccc2)CC1.O.O
InChIInChI=1S/C33H60NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-37-39(35,36)38-30-26-32-24-27-34(2,28-25-32)31-33-22-19-18-20-23-33;;/h18-20,22-23,32H,3-17,21,24-31H2,1-2H3;2*1H2
InChIKeyZJZPORRWERATAJ-UHFFFAOYSA-N
MW601.85 g/mol
LogP7.55
Rot. Bonds24

About 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate

2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate (PubChem CID 45268799) has the molecular formula C33H64NO6P and a molecular weight of 601.85 g/mol. Its IUPAC name is 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate.

Molecular Properties

Compound Name2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate
PubChem CID45268799
Molecular FormulaC33H64NO6P
Molecular Weight601.85 g/mol
Exact Mass601.45
IUPAC Name2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](C)(Cc2ccccc2)CC1.O.O
InChIInChI=1S/C33H60NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-37-39(35,36)38-30-26-32-24-27-34(2,28-25-32)31-33-22-19-18-20-23-33;;/h18-20,22-23,32H,3-17,21,24-31H2,1-2H3;2*1H2
InChIKeyZJZPORRWERATAJ-UHFFFAOYSA-N
XLogP7.55
TPSA121.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.85
LogP ≤ 57.55
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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Related Compounds

(1-Benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate
CID 23641432
Benzenemethanaminium, N,N,N-trimethyl-, dibutyl phosphate (1:1)
CID 23216360
(1-Benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate
CID 45269648
2-(1,1-Dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate
CID 45271313
Hexadecyl [1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] phosphate;dihydrate
CID 45271318
2-[Benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate
CID 23240749
2-[Benzyl(dimethyl)ammonio]ethyl hexadecyl phosphate
CID 71817488
3-[Benzyl(dimethyl)ammonio]propyl hexadecyl phosphate
CID 72204277
2-[Benzyl(dimethyl)ammonio]ethyl tetradecyl phosphate
CID 71817490
2-[Benzyl(dimethyl)ammonio]ethyl octadecyl phosphate
CID 71817492
NM 326
CID 196921
Benzenemethanaminium, N,N,N-trimethyl-, O,O-bis(2-ethylhexyl) phosphorodithioate (1:1)
CID 44153779

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate?
The IUPAC name of 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate (CID 45268799) is 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate.
What is the SMILES notation for 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate?
The canonical SMILES for 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCC1CC[N+](C)(Cc2ccccc2)CC1.O.O.
What is the InChIKey of 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate?
The InChIKey is ZJZPORRWERATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-37-39(35,36)38-30-26-32-24-27-34(2,28-25-32)31-33-22-19-18-20-23-33;;/h18-20,22-23,32H,3-17,21,24-31H2,1-2H3;2*1H2.
What are the key properties of 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate?
2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate has a molecular weight of 601.85 g/mol, XLogP of 7.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate is sourced from PubChem (CID 45268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).