benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium

C31H39N2O+ — CID 87228789

IUPACbenzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium
SMILESCCc1cccc(CC)c1-c1cc(OC)c(C[N+](Cc2ccccc2)=C2CCCCC2)c(C)n1
InChIInChI=1S/C31H39N2O/c1-5-25-16-13-17-26(6-2)31(25)29-20-30(34-4)28(23(3)32-29)22-33(27-18-11-8-12-19-27)21-24-14-9-7-10-15-24/h7,9-10,13-17,20H,5-6,8,11-12,18-19,21-22H2,1-4H3/q+1
InChIKeyLOFMXWCIWDZYQO-UHFFFAOYSA-N
MW455.67 g/mol
LogP7.31
Rot. Bonds8

About benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium

benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium (PubChem CID 87228789) has the molecular formula C31H39N2O+ and a molecular weight of 455.67 g/mol. Its IUPAC name is benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium
PubChem CID87228789
Molecular FormulaC31H39N2O+
Molecular Weight455.67 g/mol
Exact Mass455.31
IUPAC Namebenzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium
SMILESCCc1cccc(CC)c1-c1cc(OC)c(C[N+](Cc2ccccc2)=C2CCCCC2)c(C)n1
InChIInChI=1S/C31H39N2O/c1-5-25-16-13-17-26(6-2)31(25)29-20-30(34-4)28(23(3)32-29)22-33(27-18-11-8-12-19-27)21-24-14-9-7-10-15-24/h7,9-10,13-17,20H,5-6,8,11-12,18-19,21-22H2,1-4H3/q+1
InChIKeyLOFMXWCIWDZYQO-UHFFFAOYSA-N
XLogP7.31
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?
The IUPAC name of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium (CID 87228789) is benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium.
What is the SMILES notation for benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?
The canonical SMILES for benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium is CCc1cccc(CC)c1-c1cc(OC)c(C[N+](Cc2ccccc2)=C2CCCCC2)c(C)n1.
What is the InChIKey of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?
The InChIKey is LOFMXWCIWDZYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N2O/c1-5-25-16-13-17-26(6-2)31(25)29-20-30(34-4)28(23(3)32-29)22-33(27-18-11-8-12-19-27)21-24-14-9-7-10-15-24/h7,9-10,13-17,20H,5-6,8,11-12,18-19,21-22H2,1-4H3/q+1.
What are the key properties of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?
benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium has a molecular weight of 455.67 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium is sourced from PubChem (CID 87228789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).