(4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline

C11H18IN — CID 163639865

IUPAC(4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline
SMILESCC1NC2CCCC=C2[C@H](C)C1I
InChIInChI=1S/C11H18IN/c1-7-9-5-3-4-6-10(9)13-8(2)11(7)12/h5,7-8,10-11,13H,3-4,6H2,1-2H3/t7-,8?,10?,11?/m0/s1
InChIKeyIDHXXTVGSFJUPL-NQWXUOBUSA-N
MW291.18 g/mol
LogP2.90
Rot. Bonds

About (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline

(4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline (PubChem CID 163639865) has the molecular formula C11H18IN and a molecular weight of 291.18 g/mol. Its IUPAC name is (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline.

Molecular Properties

Compound Name(4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline
PubChem CID163639865
Molecular FormulaC11H18IN
Molecular Weight291.18 g/mol
Exact Mass291.05
IUPAC Name(4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline
SMILESCC1NC2CCCC=C2[C@H](C)C1I
InChIInChI=1S/C11H18IN/c1-7-9-5-3-4-6-10(9)13-8(2)11(7)12/h5,7-8,10-11,13H,3-4,6H2,1-2H3/t7-,8?,10?,11?/m0/s1
InChIKeyIDHXXTVGSFJUPL-NQWXUOBUSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline?
The IUPAC name of (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline (CID 163639865) is (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline.
What is the SMILES notation for (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline?
The canonical SMILES for (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline is CC1NC2CCCC=C2[C@H](C)C1I.
What is the InChIKey of (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline?
The InChIKey is IDHXXTVGSFJUPL-NQWXUOBUSA-N. The full InChI is InChI=1S/C11H18IN/c1-7-9-5-3-4-6-10(9)13-8(2)11(7)12/h5,7-8,10-11,13H,3-4,6H2,1-2H3/t7-,8?,10?,11?/m0/s1.
What are the key properties of (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline?
(4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline has a molecular weight of 291.18 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-iodo-2,4-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline is sourced from PubChem (CID 163639865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).