(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen

C11H26N2O — CID 178037291

IUPAC(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen
SMILESCCC(=O)[C@H](CCCCN(C)C)NC.[H][H]
InChIInChI=1S/C11H24N2O.H2/c1-5-11(14)10(12-2)8-6-7-9-13(3)4;/h10,12H,5-9H2,1-4H3;1H/t10-;/m0./s1
InChIKeyUPTOVKIZUUSGIX-PPHPATTJSA-N
MW202.34 g/mol
LogP1.53
Rot. Bonds8

About (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen

(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen (PubChem CID 178037291) has the molecular formula C11H26N2O and a molecular weight of 202.34 g/mol. Its IUPAC name is (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen.

Molecular Properties

Compound Name(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen
PubChem CID178037291
Molecular FormulaC11H26N2O
Molecular Weight202.34 g/mol
Exact Mass202.20
IUPAC Name(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen
SMILESCCC(=O)[C@H](CCCCN(C)C)NC.[H][H]
InChIInChI=1S/C11H24N2O.H2/c1-5-11(14)10(12-2)8-6-7-9-13(3)4;/h10,12H,5-9H2,1-4H3;1H/t10-;/m0./s1
InChIKeyUPTOVKIZUUSGIX-PPHPATTJSA-N
XLogP1.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen?
The IUPAC name of (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen (CID 178037291) is (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen.
What is the SMILES notation for (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen?
The canonical SMILES for (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen is CCC(=O)[C@H](CCCCN(C)C)NC.[H][H].
What is the InChIKey of (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen?
The InChIKey is UPTOVKIZUUSGIX-PPHPATTJSA-N. The full InChI is InChI=1S/C11H24N2O.H2/c1-5-11(14)10(12-2)8-6-7-9-13(3)4;/h10,12H,5-9H2,1-4H3;1H/t10-;/m0./s1.
What are the key properties of (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen?
(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen has a molecular weight of 202.34 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen is sourced from PubChem (CID 178037291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).