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

C14H28N+ — CID 7380900

IUPAC2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
SMILESCC1=C[C@H](C)[C@@H](C[NH2+]CC(C)C)[C@H](C)C1
InChIInChI=1S/C14H27N/c1-10(2)8-15-9-14-12(4)6-11(3)7-13(14)5/h6,10,12-15H,7-9H2,1-5H3/p+1/t12-,13+,14+/m0/s1
InChIKeyLYDDCMLXSZPXMZ-BFHYXJOUSA-O
MW210.38 g/mol
LogP2.44
Rot. Bonds4

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

2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium (PubChem CID 7380900) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium.

Molecular Properties

Compound Name2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
PubChem CID7380900
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
SMILESCC1=C[C@H](C)[C@@H](C[NH2+]CC(C)C)[C@H](C)C1
InChIInChI=1S/C14H27N/c1-10(2)8-15-9-14-12(4)6-11(3)7-13(14)5/h6,10,12-15H,7-9H2,1-5H3/p+1/t12-,13+,14+/m0/s1
InChIKeyLYDDCMLXSZPXMZ-BFHYXJOUSA-O
XLogP2.44
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
The IUPAC name of 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium (CID 7380900) is 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium.
What is the SMILES notation for 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
The canonical SMILES for 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium is CC1=C[C@H](C)[C@@H](C[NH2+]CC(C)C)[C@H](C)C1.
What is the InChIKey of 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
The InChIKey is LYDDCMLXSZPXMZ-BFHYXJOUSA-O. The full InChI is InChI=1S/C14H27N/c1-10(2)8-15-9-14-12(4)6-11(3)7-13(14)5/h6,10,12-15H,7-9H2,1-5H3/p+1/t12-,13+,14+/m0/s1.
What are the key properties of 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium?
2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium has a molecular weight of 210.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium is sourced from PubChem (CID 7380900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).