8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium

C43H64N3O4+ — CID 20625248

IUPAC8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
SMILESCOc1ccccc1COCCCCCC[N+](C)(C)CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C43H63N3O4/c1-46(2,34-20-8-9-21-35-49-36-39-26-16-17-27-41(39)48-3)33-19-7-5-4-6-18-30-45-31-28-40(29-32-45)50-43(47)44-42(37-22-12-10-13-23-37)38-24-14-11-15-25-38/h10-17,22-27,40,42H,4-9,18-21,28-36H2,1-3H3/p+1
InChIKeySTSWYUMLYQBAMR-UHFFFAOYSA-O
MW687.00 g/mol
LogP9.17
Rot. Bonds23

About 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium

8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium (PubChem CID 20625248) has the molecular formula C43H64N3O4+ and a molecular weight of 687.00 g/mol. Its IUPAC name is 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium.

Molecular Properties

Compound Name8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
PubChem CID20625248
Molecular FormulaC43H64N3O4+
Molecular Weight687.00 g/mol
Exact Mass686.49
IUPAC Name8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
SMILESCOc1ccccc1COCCCCCC[N+](C)(C)CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C43H63N3O4/c1-46(2,34-20-8-9-21-35-49-36-39-26-16-17-27-41(39)48-3)33-19-7-5-4-6-18-30-45-31-28-40(29-32-45)50-43(47)44-42(37-22-12-10-13-23-37)38-24-14-11-15-25-38/h10-17,22-27,40,42H,4-9,18-21,28-36H2,1-3H3/p+1
InChIKeySTSWYUMLYQBAMR-UHFFFAOYSA-O
XLogP9.17
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.00
LogP ≤ 59.17
H-Bond Donors ≤ 51
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

5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
CID 20625191
6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium
CID 70947270
[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
CID 139674543
[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
CID 20625173
(1-benzhydrylpiperidin-4-yl) N-benzhydrylcarbamate
CID 86183471
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625084
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625286
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;2-(5-methoxy-1H-indol-3-yl)ethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium;[1-[9-[methyl(2-pyridin-2-ylethyl)amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trimethyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]azanium
CID 159030583
[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625194

Frequently Asked Questions

What is the IUPAC name of 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?
The IUPAC name of 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium (CID 20625248) is 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium.
What is the SMILES notation for 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?
The canonical SMILES for 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium is COc1ccccc1COCCCCCC[N+](C)(C)CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?
The InChIKey is STSWYUMLYQBAMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H63N3O4/c1-46(2,34-20-8-9-21-35-49-36-39-26-16-17-27-41(39)48-3)33-19-7-5-4-6-18-30-45-31-28-40(29-32-45)50-43(47)44-42(37-22-12-10-13-23-37)38-24-14-11-15-25-38/h10-17,22-27,40,42H,4-9,18-21,28-36H2,1-3H3/p+1.
What are the key properties of 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?
8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium has a molecular weight of 687.00 g/mol, XLogP of 9.17, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium is sourced from PubChem (CID 20625248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).