cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium

C36H56N3O2+ — CID 20625286

IUPACcyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
SMILESC[N+](C)(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CC1CCCCC1
InChIInChI=1S/C36H55N3O2/c1-39(2,30-31-18-10-8-11-19-31)29-17-7-5-3-4-6-16-26-38-27-24-33(25-28-38)41-36(40)37-35-23-15-14-22-34(35)32-20-12-9-13-21-32/h9,12-15,20-23,31,33H,3-8,10-11,16-19,24-30H2,1-2H3/p+1
InChIKeyVRGCMQLAEVVEBP-UHFFFAOYSA-O
MW562.86 g/mol
LogP8.75
Rot. Bonds15

About cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium

cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium (PubChem CID 20625286) has the molecular formula C36H56N3O2+ and a molecular weight of 562.86 g/mol. Its IUPAC name is cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium.

Molecular Properties

Compound Namecyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
PubChem CID20625286
Molecular FormulaC36H56N3O2+
Molecular Weight562.86 g/mol
Exact Mass562.44
IUPAC Namecyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
SMILESC[N+](C)(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CC1CCCCC1
InChIInChI=1S/C36H55N3O2/c1-39(2,30-31-18-10-8-11-19-31)29-17-7-5-3-4-6-16-26-38-27-24-33(25-28-38)41-36(40)37-35-23-15-14-22-34(35)32-20-12-9-13-21-32/h9,12-15,20-23,31,33H,3-8,10-11,16-19,24-30H2,1-2H3/p+1
InChIKeyVRGCMQLAEVVEBP-UHFFFAOYSA-O
XLogP8.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.86
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625194
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[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
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
CID 20625157

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
The IUPAC name of cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium (CID 20625286) is cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium.
What is the SMILES notation for cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
The canonical SMILES for cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium is C[N+](C)(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CC1CCCCC1.
What is the InChIKey of cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
The InChIKey is VRGCMQLAEVVEBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H55N3O2/c1-39(2,30-31-18-10-8-11-19-31)29-17-7-5-3-4-6-16-26-38-27-24-33(25-28-38)41-36(40)37-35-23-15-14-22-34(35)32-20-12-9-13-21-32/h9,12-15,20-23,31,33H,3-8,10-11,16-19,24-30H2,1-2H3/p+1.
What are the key properties of cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?
cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium has a molecular weight of 562.86 g/mol, XLogP of 8.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium is sourced from PubChem (CID 20625286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).