(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine

C13H21NO2S — CID 118396471

IUPAC(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine
SMILESC/C=C(\C=C=CC/C(N)=C(/C)CC)S(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-5-11(3)13(14)10-8-7-9-12(6-2)17(4,15)16/h6,8-9H,5,10,14H2,1-4H3/b12-6+,13-11+
InChIKeyCDMZEZOVNZKEKW-LWBHRHKWSA-N
MW255.38 g/mol
LogP2.68
Rot. Bonds5

About (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine

(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine (PubChem CID 118396471) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine.

Molecular Properties

Compound Name(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine
PubChem CID118396471
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine
SMILESC/C=C(\C=C=CC/C(N)=C(/C)CC)S(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-5-11(3)13(14)10-8-7-9-12(6-2)17(4,15)16/h6,8-9H,5,10,14H2,1-4H3/b12-6+,13-11+
InChIKeyCDMZEZOVNZKEKW-LWBHRHKWSA-N
XLogP2.68
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine?
The IUPAC name of (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine (CID 118396471) is (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine.
What is the SMILES notation for (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine?
The canonical SMILES for (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine is C/C=C(\C=C=CC/C(N)=C(/C)CC)S(C)(=O)=O.
What is the InChIKey of (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine?
The InChIKey is CDMZEZOVNZKEKW-LWBHRHKWSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-11(3)13(14)10-8-7-9-12(6-2)17(4,15)16/h6,8-9H,5,10,14H2,1-4H3/b12-6+,13-11+.
What are the key properties of (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine?
(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine has a molecular weight of 255.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine is sourced from PubChem (CID 118396471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).