(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine

C14H20N2O2S — CID 146220773

IUPAC(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C\C(=C/C)S(=O)(=O)C(/C=C\C(=C)N)=C/C
InChIInChI=1S/C14H20N2O2S/c1-5-13(9-7-11(3)15)19(17,18)14(6-2)10-8-12(4)16/h5-10H,3-4,15-16H2,1-2H3/b9-7-,10-8-,13-5+,14-6+
InChIKeyMIOLDDVALUAVGO-LGUHJFRKSA-N
MW280.39 g/mol
LogP2.27
Rot. Bonds6

About (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine

(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine (PubChem CID 146220773) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine
PubChem CID146220773
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C\C(=C/C)S(=O)(=O)C(/C=C\C(=C)N)=C/C
InChIInChI=1S/C14H20N2O2S/c1-5-13(9-7-11(3)15)19(17,18)14(6-2)10-8-12(4)16/h5-10H,3-4,15-16H2,1-2H3/b9-7-,10-8-,13-5+,14-6+
InChIKeyMIOLDDVALUAVGO-LGUHJFRKSA-N
XLogP2.27
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine (CID 146220773) is (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine is C=C(N)/C=C\C(=C/C)S(=O)(=O)C(/C=C\C(=C)N)=C/C.
What is the InChIKey of (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine?
The InChIKey is MIOLDDVALUAVGO-LGUHJFRKSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-5-13(9-7-11(3)15)19(17,18)14(6-2)10-8-12(4)16/h5-10H,3-4,15-16H2,1-2H3/b9-7-,10-8-,13-5+,14-6+.
What are the key properties of (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine?
(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine has a molecular weight of 280.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 146220773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).