ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene

C29H41N — CID 142466560

IUPACethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene
SMILESCC.CCCC(CCC)c1cc(C)cc(-c2ccccc2)n1.Cc1cccc(C)c1
InChIInChI=1S/C19H25N.C8H10.C2H6/c1-4-9-16(10-5-2)18-13-15(3)14-19(20-18)17-11-7-6-8-12-17;1-7-4-3-5-8(2)6-7;1-2/h6-8,11-14,16H,4-5,9-10H2,1-3H3;3-6H,1-2H3;1-2H3
InChIKeyOYWBVUKRTXUBKK-UHFFFAOYSA-N
MW403.65 g/mol
LogP9.07
Rot. Bonds6

About ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene

ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene (PubChem CID 142466560) has the molecular formula C29H41N and a molecular weight of 403.65 g/mol. Its IUPAC name is ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene.

Molecular Properties

Compound Nameethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene
PubChem CID142466560
Molecular FormulaC29H41N
Molecular Weight403.65 g/mol
Exact Mass403.32
IUPAC Nameethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene
SMILESCC.CCCC(CCC)c1cc(C)cc(-c2ccccc2)n1.Cc1cccc(C)c1
InChIInChI=1S/C19H25N.C8H10.C2H6/c1-4-9-16(10-5-2)18-13-15(3)14-19(20-18)17-11-7-6-8-12-17;1-7-4-3-5-8(2)6-7;1-2/h6-8,11-14,16H,4-5,9-10H2,1-3H3;3-6H,1-2H3;1-2H3
InChIKeyOYWBVUKRTXUBKK-UHFFFAOYSA-N
XLogP9.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene?
The IUPAC name of ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene (CID 142466560) is ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene.
What is the SMILES notation for ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene?
The canonical SMILES for ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene is CC.CCCC(CCC)c1cc(C)cc(-c2ccccc2)n1.Cc1cccc(C)c1.
What is the InChIKey of ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene?
The InChIKey is OYWBVUKRTXUBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N.C8H10.C2H6/c1-4-9-16(10-5-2)18-13-15(3)14-19(20-18)17-11-7-6-8-12-17;1-7-4-3-5-8(2)6-7;1-2/h6-8,11-14,16H,4-5,9-10H2,1-3H3;3-6H,1-2H3;1-2H3.
What are the key properties of ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene?
ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene has a molecular weight of 403.65 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-heptan-4-yl-4-methyl-6-phenylpyridine;1,3-xylene is sourced from PubChem (CID 142466560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).