benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium

C24H34NO+ — CID 7098380

IUPACbenzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3/p+1/t23-,24+/m1/s1
InChIKeyZIRNGNXKDWRMQW-RPWUZVMVSA-O
MW352.54 g/mol
LogP4.37
Rot. Bonds7

About benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium

benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium (PubChem CID 7098380) has the molecular formula C24H34NO+ and a molecular weight of 352.54 g/mol. Its IUPAC name is benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
PubChem CID7098380
Molecular FormulaC24H34NO+
Molecular Weight352.54 g/mol
Exact Mass352.26
IUPAC Namebenzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3/p+1/t23-,24+/m1/s1
InChIKeyZIRNGNXKDWRMQW-RPWUZVMVSA-O
XLogP4.37
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium?
The IUPAC name of benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium (CID 7098380) is benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium.
What is the SMILES notation for benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium?
The canonical SMILES for benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium is CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2)(c2ccc(C)cc2)CCO1.
What is the InChIKey of benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium?
The InChIKey is ZIRNGNXKDWRMQW-RPWUZVMVSA-O. The full InChI is InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3/p+1/t23-,24+/m1/s1.
What are the key properties of benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium?
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium has a molecular weight of 352.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7098380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).