2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane

C32H60INO5P- — CID 159650961

IUPAC2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane
SMILESC.CN(C)CCOP(=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C31H57INO5P.CH4/c1-33(2)25-29-38-39(34,35)37-28-19-27-36-26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-30-21-23-31(32)24-22-30;/h21-24H,3-20,25-29H2,1-2H3,(H,34,35);1H4/p-1
InChIKeyMROHCLNSXAGFPS-UHFFFAOYSA-M
MW696.71 g/mol
LogP9.18
Rot. Bonds28

About 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane

2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane (PubChem CID 159650961) has the molecular formula C32H60INO5P- and a molecular weight of 696.71 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane
PubChem CID159650961
Molecular FormulaC32H60INO5P-
Molecular Weight696.71 g/mol
Exact Mass696.33
IUPAC Name2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane
SMILESC.CN(C)CCOP(=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C31H57INO5P.CH4/c1-33(2)25-29-38-39(34,35)37-28-19-27-36-26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-30-21-23-31(32)24-22-30;/h21-24H,3-20,25-29H2,1-2H3,(H,34,35);1H4/p-1
InChIKeyMROHCLNSXAGFPS-UHFFFAOYSA-M
XLogP9.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

18-(4-iodophenyl)octadecoxy-methylphosphinate
CID 58185125
1-iodo-4-[4-[4-(4-iodophenyl)butoxy]butyl]benzene
CID 141318682
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 159797064
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
2-(dimethylamino)ethyl ditetradecyl phosphate
CID 170237074
4-(4-iodophenyl)butyl acetate
CID 67358099
1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799167
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
1-iodo-4-octadecylbenzene
CID 141122271
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane?
The IUPAC name of 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane (CID 159650961) is 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane is C.CN(C)CCOP(=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane?
The InChIKey is MROHCLNSXAGFPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H57INO5P.CH4/c1-33(2)25-29-38-39(34,35)37-28-19-27-36-26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-30-21-23-31(32)24-22-30;/h21-24H,3-20,25-29H2,1-2H3,(H,34,35);1H4/p-1.
What are the key properties of 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane?
2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane has a molecular weight of 696.71 g/mol, XLogP of 9.18, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane is sourced from PubChem (CID 159650961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).