(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate

C30H40NO3+ — CID 87605857

IUPAC(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate
SMILESC[N+]1(Cc2ccccc2)CC2CCC(C1)C2COC(=O)C(OC1CCCCC1)c1ccccc1
InChIInChI=1S/C30H40NO3/c1-31(19-23-11-5-2-6-12-23)20-25-17-18-26(21-31)28(25)22-33-30(32)29(24-13-7-3-8-14-24)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,25-29H,4,9-10,15-22H2,1H3/q+1
InChIKeyFQINQSRTNQPWMQ-UHFFFAOYSA-N
MW462.65 g/mol
LogP5.92
Rot. Bonds8

About (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate

(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate (PubChem CID 87605857) has the molecular formula C30H40NO3+ and a molecular weight of 462.65 g/mol. Its IUPAC name is (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate.

Molecular Properties

Compound Name(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate
PubChem CID87605857
Molecular FormulaC30H40NO3+
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate
SMILESC[N+]1(Cc2ccccc2)CC2CCC(C1)C2COC(=O)C(OC1CCCCC1)c1ccccc1
InChIInChI=1S/C30H40NO3/c1-31(19-23-11-5-2-6-12-23)20-25-17-18-26(21-31)28(25)22-33-30(32)29(24-13-7-3-8-14-24)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,25-29H,4,9-10,15-22H2,1H3/q+1
InChIKeyFQINQSRTNQPWMQ-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate?
The IUPAC name of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate (CID 87605857) is (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate.
What is the SMILES notation for (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate?
The canonical SMILES for (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate is C[N+]1(Cc2ccccc2)CC2CCC(C1)C2COC(=O)C(OC1CCCCC1)c1ccccc1.
What is the InChIKey of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate?
The InChIKey is FQINQSRTNQPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40NO3/c1-31(19-23-11-5-2-6-12-23)20-25-17-18-26(21-31)28(25)22-33-30(32)29(24-13-7-3-8-14-24)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,25-29H,4,9-10,15-22H2,1H3/q+1.
What are the key properties of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate?
(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate has a molecular weight of 462.65 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate is sourced from PubChem (CID 87605857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).