[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium

C35H50N3O4+ — CID 20625194

IUPAC[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
SMILESC[N+](C)(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(CO)o1
InChIInChI=1S/C35H49N3O4/c1-38(2,27-31-19-20-32(28-39)41-31)26-14-7-5-3-4-6-13-23-37-24-21-30(22-25-37)42-35(40)36-34-18-12-11-17-33(34)29-15-9-8-10-16-29/h8-12,15-20,30,39H,3-7,13-14,21-28H2,1-2H3/p+1
InChIKeyURJIAWBYAHOGCW-UHFFFAOYSA-O
MW576.80 g/mol
LogP7.46
Rot. Bonds16

About [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium

[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium (PubChem CID 20625194) has the molecular formula C35H50N3O4+ and a molecular weight of 576.80 g/mol. Its IUPAC name is [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium.

Molecular Properties

Compound Name[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
PubChem CID20625194
Molecular FormulaC35H50N3O4+
Molecular Weight576.80 g/mol
Exact Mass576.38
IUPAC Name[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
SMILESC[N+](C)(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(CO)o1
InChIInChI=1S/C35H49N3O4/c1-38(2,27-31-19-20-32(28-39)41-31)26-14-7-5-3-4-6-13-23-37-24-21-30(22-25-37)42-35(40)36-34-18-12-11-17-33(34)29-15-9-8-10-16-29/h8-12,15-20,30,39H,3-7,13-14,21-28H2,1-2H3/p+1
InChIKeyURJIAWBYAHOGCW-UHFFFAOYSA-O
XLogP7.46
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
CID 20625017
2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625084
cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625286
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
CID 20625157
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
The IUPAC name of [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium (CID 20625194) is [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium.
What is the SMILES notation for [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
The canonical SMILES for [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium is C[N+](C)(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(CO)o1.
What is the InChIKey of [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
The InChIKey is URJIAWBYAHOGCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H49N3O4/c1-38(2,27-31-19-20-32(28-39)41-31)26-14-7-5-3-4-6-13-23-37-24-21-30(22-25-37)42-35(40)36-34-18-12-11-17-33(34)29-15-9-8-10-16-29/h8-12,15-20,30,39H,3-7,13-14,21-28H2,1-2H3/p+1.
What are the key properties of [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium has a molecular weight of 576.80 g/mol, XLogP of 7.46, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium is sourced from PubChem (CID 20625194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).