(3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine

C22H38N4OS2 — CID 174070866

IUPAC(3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine
SMILESCC/C(C)=C(\C=C(/C=C(\C)c1nccn1C)N1CCOCC1C)N(C)S(C)(C)S
InChIInChI=1S/C22H38N4OS2/c1-9-17(2)21(25(6)29(7,8)28)15-20(26-12-13-27-16-19(26)4)14-18(3)22-23-10-11-24(22)5/h10-11,14-15,19,28H,9,12-13,16H2,1-8H3/b18-14+,20-15+,21-17+
InChIKeyAEPLYOFJZBOURE-GTWPUMMBSA-N
MW438.71 g/mol
LogP4.87
Rot. Bonds7

About (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine

(3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine (PubChem CID 174070866) has the molecular formula C22H38N4OS2 and a molecular weight of 438.71 g/mol. Its IUPAC name is (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine.

Molecular Properties

Compound Name(3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine
PubChem CID174070866
Molecular FormulaC22H38N4OS2
Molecular Weight438.71 g/mol
Exact Mass438.25
IUPAC Name(3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine
SMILESCC/C(C)=C(\C=C(/C=C(\C)c1nccn1C)N1CCOCC1C)N(C)S(C)(C)S
InChIInChI=1S/C22H38N4OS2/c1-9-17(2)21(25(6)29(7,8)28)15-20(26-12-13-27-16-19(26)4)14-18(3)22-23-10-11-24(22)5/h10-11,14-15,19,28H,9,12-13,16H2,1-8H3/b18-14+,20-15+,21-17+
InChIKeyAEPLYOFJZBOURE-GTWPUMMBSA-N
XLogP4.87
TPSA33.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine?
The IUPAC name of (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine (CID 174070866) is (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine.
What is the SMILES notation for (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine?
The canonical SMILES for (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine is CC/C(C)=C(\C=C(/C=C(\C)c1nccn1C)N1CCOCC1C)N(C)S(C)(C)S.
What is the InChIKey of (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine?
The InChIKey is AEPLYOFJZBOURE-GTWPUMMBSA-N. The full InChI is InChI=1S/C22H38N4OS2/c1-9-17(2)21(25(6)29(7,8)28)15-20(26-12-13-27-16-19(26)4)14-18(3)22-23-10-11-24(22)5/h10-11,14-15,19,28H,9,12-13,16H2,1-8H3/b18-14+,20-15+,21-17+.
What are the key properties of (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine?
(3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine has a molecular weight of 438.71 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-N-[dimethyl(sulfanyl)-λ4-sulfanyl]-N,3-dimethyl-8-(1-methylimidazol-2-yl)-6-(3-methylmorpholin-4-yl)nona-3,5,7-trien-4-amine is sourced from PubChem (CID 174070866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).