[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane

C24H35N2O4S+ — CID 170959780

IUPAC[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane
SMILESCC.CCN(CC)c1ccc2cc(/C=C/C(=C/C=C(\C)S(=O)OC)[NH2+]C)c(=O)oc2c1
InChIInChI=1S/C22H28N2O4S.C2H6/c1-6-24(7-2)20-13-10-17-14-18(22(25)28-21(17)15-20)9-12-19(23-4)11-8-16(3)29(26)27-5;1-2/h8-15,23H,6-7H2,1-5H3;1-2H3/p+1/b12-9+,16-8+,19-11-;
InChIKeyOZZSHKWICHDUPG-FHCXRHQNSA-O
MW447.62 g/mol
LogP3.97
Rot. Bonds9

About [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane

[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane (PubChem CID 170959780) has the molecular formula C24H35N2O4S+ and a molecular weight of 447.62 g/mol. Its IUPAC name is [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane.

Molecular Properties

Compound Name[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane
PubChem CID170959780
Molecular FormulaC24H35N2O4S+
Molecular Weight447.62 g/mol
Exact Mass447.23
IUPAC Name[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane
SMILESCC.CCN(CC)c1ccc2cc(/C=C/C(=C/C=C(\C)S(=O)OC)[NH2+]C)c(=O)oc2c1
InChIInChI=1S/C22H28N2O4S.C2H6/c1-6-24(7-2)20-13-10-17-14-18(22(25)28-21(17)15-20)9-12-19(23-4)11-8-16(3)29(26)27-5;1-2/h8-15,23H,6-7H2,1-5H3;1-2H3/p+1/b12-9+,16-8+,19-11-;
InChIKeyOZZSHKWICHDUPG-FHCXRHQNSA-O
XLogP3.97
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane?
The IUPAC name of [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane (CID 170959780) is [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane.
What is the SMILES notation for [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane?
The canonical SMILES for [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane is CC.CCN(CC)c1ccc2cc(/C=C/C(=C/C=C(\C)S(=O)OC)[NH2+]C)c(=O)oc2c1.
What is the InChIKey of [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane?
The InChIKey is OZZSHKWICHDUPG-FHCXRHQNSA-O. The full InChI is InChI=1S/C22H28N2O4S.C2H6/c1-6-24(7-2)20-13-10-17-14-18(22(25)28-21(17)15-20)9-12-19(23-4)11-8-16(3)29(26)27-5;1-2/h8-15,23H,6-7H2,1-5H3;1-2H3/p+1/b12-9+,16-8+,19-11-;.
What are the key properties of [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane?
[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane has a molecular weight of 447.62 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane is sourced from PubChem (CID 170959780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).