cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium

C30H45N2O5+ — CID 161173437

IUPACcyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium
SMILESC.C=[O+]C(=O)Nc1ccccc1.O=C(Nc1ccccc1)OCC1CCCCC1.OCC1CCCCC1
InChIInChI=1S/C14H19NO2.C8H7NO2.C7H14O.CH4/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12;1-11-8(10)9-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16);2-6H,1H2;7-8H,1-6H2;1H4/p+1
InChIKeyURMKEXMGYFXVOI-UHFFFAOYSA-O
MW513.70 g/mol
LogP7.59
Rot. Bonds5

About cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium

cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium (PubChem CID 161173437) has the molecular formula C30H45N2O5+ and a molecular weight of 513.70 g/mol. Its IUPAC name is cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium.

Molecular Properties

Compound Namecyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium
PubChem CID161173437
Molecular FormulaC30H45N2O5+
Molecular Weight513.70 g/mol
Exact Mass513.33
IUPAC Namecyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium
SMILESC.C=[O+]C(=O)Nc1ccccc1.O=C(Nc1ccccc1)OCC1CCCCC1.OCC1CCCCC1
InChIInChI=1S/C14H19NO2.C8H7NO2.C7H14O.CH4/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12;1-11-8(10)9-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16);2-6H,1H2;7-8H,1-6H2;1H4/p+1
InChIKeyURMKEXMGYFXVOI-UHFFFAOYSA-O
XLogP7.59
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium?
The IUPAC name of cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium (CID 161173437) is cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium.
What is the SMILES notation for cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium?
The canonical SMILES for cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium is C.C=[O+]C(=O)Nc1ccccc1.O=C(Nc1ccccc1)OCC1CCCCC1.OCC1CCCCC1.
What is the InChIKey of cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium?
The InChIKey is URMKEXMGYFXVOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19NO2.C8H7NO2.C7H14O.CH4/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12;1-11-8(10)9-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16);2-6H,1H2;7-8H,1-6H2;1H4/p+1.
What are the key properties of cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium?
cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium has a molecular weight of 513.70 g/mol, XLogP of 7.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanol;cyclohexylmethyl N-phenylcarbamate;methane;methylidene(phenylcarbamoyl)oxidanium is sourced from PubChem (CID 161173437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).