phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium

C16H24N+ — CID 11898082

IUPACphenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
SMILESCC1=C[C@@H](C)[C@H](C[NH2+]c2ccccc2)[C@@H](C)C1
InChIInChI=1S/C16H23N/c1-12-9-13(2)16(14(3)10-12)11-17-15-7-5-4-6-8-15/h4-9,13-14,16-17H,10-11H2,1-3H3/p+1/t13-,14+,16+/m1/s1
InChIKeySMWWVQKQXJKMRK-YCPHGPKFSA-O
MW230.38 g/mol
LogP3.12
Rot. Bonds3

About phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium

phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium (PubChem CID 11898082) has the molecular formula C16H24N+ and a molecular weight of 230.38 g/mol. Its IUPAC name is phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium.

Molecular Properties

Compound Namephenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
PubChem CID11898082
Molecular FormulaC16H24N+
Molecular Weight230.38 g/mol
Exact Mass230.19
IUPAC Namephenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
SMILESCC1=C[C@@H](C)[C@H](C[NH2+]c2ccccc2)[C@@H](C)C1
InChIInChI=1S/C16H23N/c1-12-9-13(2)16(14(3)10-12)11-17-15-7-5-4-6-8-15/h4-9,13-14,16-17H,10-11H2,1-3H3/p+1/t13-,14+,16+/m1/s1
InChIKeySMWWVQKQXJKMRK-YCPHGPKFSA-O
XLogP3.12
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
The IUPAC name of phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium (CID 11898082) is phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium.
What is the SMILES notation for phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
The canonical SMILES for phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium is CC1=C[C@@H](C)[C@H](C[NH2+]c2ccccc2)[C@@H](C)C1.
What is the InChIKey of phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
The InChIKey is SMWWVQKQXJKMRK-YCPHGPKFSA-O. The full InChI is InChI=1S/C16H23N/c1-12-9-13(2)16(14(3)10-12)11-17-15-7-5-4-6-8-15/h4-9,13-14,16-17H,10-11H2,1-3H3/p+1/t13-,14+,16+/m1/s1.
What are the key properties of phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium has a molecular weight of 230.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[[(1R,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium is sourced from PubChem (CID 11898082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).