6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide

C21H28INO — CID 171389978

IUPAC6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
SMILESCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C21H27NO.HI/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H
InChIKeyBUQLQYUUFYFANQ-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.91
Rot. Bonds7

About 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide

6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide (PubChem CID 171389978) has the molecular formula C21H28INO and a molecular weight of 437.37 g/mol. Its IUPAC name is 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide.

Molecular Properties

Compound Name6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
PubChem CID171389978
Molecular FormulaC21H28INO
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
SMILESCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C21H27NO.HI/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H
InChIKeyBUQLQYUUFYFANQ-UHFFFAOYSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
CID 122684376
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
CID 164732602
5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 70561400
(3R)-3-(dimethylamino)-6-oxo-5,5-diphenyloctanoic acid
CID 154665813
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
6-(dimethylamino)-4,4-diphenylheptan-3-one;1-ethenylimidazole
CID 174979637
(4R)-4-(dimethylamino)-7-oxo-6,6-diphenylnonanoic acid
CID 164732652
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 11628651
(6R)-6-(methylamino)-4,4-diphenylheptan-3-one
CID 131842164

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide?
The IUPAC name of 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide (CID 171389978) is 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide.
What is the SMILES notation for 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide?
The canonical SMILES for 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide is CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide?
The InChIKey is BUQLQYUUFYFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.HI/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H.
What are the key properties of 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide?
6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide is sourced from PubChem (CID 171389978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).