[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium

C17H28NO+ — CID 6936972

IUPAC[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
SMILESCc1ccc([C@H](CC[NH3+])[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3/p+1/t15-,16+/m1/s1
InChIKeyGXWXGJWPSDTAAG-CVEARBPZSA-O
MW262.42 g/mol
LogP2.92
Rot. Bonds4

About [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium (PubChem CID 6936972) has the molecular formula C17H28NO+ and a molecular weight of 262.42 g/mol. Its IUPAC name is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
PubChem CID6936972
Molecular FormulaC17H28NO+
Molecular Weight262.42 g/mol
Exact Mass262.22
IUPAC Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
SMILESCc1ccc([C@H](CC[NH3+])[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3/p+1/t15-,16+/m1/s1
InChIKeyGXWXGJWPSDTAAG-CVEARBPZSA-O
XLogP2.92
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
The IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium (CID 6936972) is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium.
What is the SMILES notation for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
The canonical SMILES for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium is Cc1ccc([C@H](CC[NH3+])[C@@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
The InChIKey is GXWXGJWPSDTAAG-CVEARBPZSA-O. The full InChI is InChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3/p+1/t15-,16+/m1/s1.
What are the key properties of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium has a molecular weight of 262.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium is sourced from PubChem (CID 6936972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).