4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

C18H24N6O4 — CID 163132308

IUPAC4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
SMILESNC(N)N/C=C/c1ccc2c(c1)O[C@@H](NC(N)N)[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C18H24N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)28-16(24-18(21)22)15(27-13)10-2-3-11(25)12(26)8-10/h1-8,15-18,23-26H,19-22H2/b6-5+/t15-,16+/m0/s1
InChIKeyGPNWOKSKODULFA-DZEZYYDTSA-N
MW388.43 g/mol
LogP-0.51
Rot. Bonds6

About 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol (PubChem CID 163132308) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
PubChem CID163132308
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
SMILESNC(N)N/C=C/c1ccc2c(c1)O[C@@H](NC(N)N)[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C18H24N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)28-16(24-18(21)22)15(27-13)10-2-3-11(25)12(26)8-10/h1-8,15-18,23-26H,19-22H2/b6-5+/t15-,16+/m0/s1
InChIKeyGPNWOKSKODULFA-DZEZYYDTSA-N
XLogP-0.51
TPSA187.06 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 5-0.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol (CID 163132308) is 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol is NC(N)N/C=C/c1ccc2c(c1)O[C@@H](NC(N)N)[C@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
The InChIKey is GPNWOKSKODULFA-DZEZYYDTSA-N. The full InChI is InChI=1S/C18H24N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)28-16(24-18(21)22)15(27-13)10-2-3-11(25)12(26)8-10/h1-8,15-18,23-26H,19-22H2/b6-5+/t15-,16+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol has a molecular weight of 388.43 g/mol, XLogP of -0.51, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 163132308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).