N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide

C32H57N5O4 — CID 54508907

IUPACN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C32H57N5O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-28(39)33-25-27(38)22-19-16-13-12-15-18-21-24-37-31(40)29-30(34-26-35(29)2)36(3)32(37)41/h26-27,38H,4-25H2,1-3H3,(H,33,39)
InChIKeyYHRWFUGKRGSGSB-UHFFFAOYSA-N
MW575.84 g/mol
LogP5.73
Rot. Bonds24

About N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide

N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide (PubChem CID 54508907) has the molecular formula C32H57N5O4 and a molecular weight of 575.84 g/mol. Its IUPAC name is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide.

Molecular Properties

Compound NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
PubChem CID54508907
Molecular FormulaC32H57N5O4
Molecular Weight575.84 g/mol
Exact Mass575.44
IUPAC NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C32H57N5O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-28(39)33-25-27(38)22-19-16-13-12-15-18-21-24-37-31(40)29-30(34-26-35(29)2)36(3)32(37)41/h26-27,38H,4-25H2,1-3H3,(H,33,39)
InChIKeyYHRWFUGKRGSGSB-UHFFFAOYSA-N
XLogP5.73
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
The IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide (CID 54508907) is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide.
What is the SMILES notation for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
The canonical SMILES for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
The InChIKey is YHRWFUGKRGSGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N5O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-28(39)33-25-27(38)22-19-16-13-12-15-18-21-24-37-31(40)29-30(34-26-35(29)2)36(3)32(37)41/h26-27,38H,4-25H2,1-3H3,(H,33,39).
What are the key properties of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide has a molecular weight of 575.84 g/mol, XLogP of 5.73, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide is sourced from PubChem (CID 54508907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).