3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate

C10H14N2O6S2-2 — CID 57109784

IUPAC3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate
SMILESC=CC(CCC(C=C)(C(N)=O)S(=O)[O-])(C(N)=O)S(=O)[O-]
InChIInChI=1S/C10H16N2O6S2/c1-3-9(7(11)13,19(15)16)5-6-10(4-2,8(12)14)20(17)18/h3-4H,1-2,5-6H2,(H2,11,13)(H2,12,14)(H,15,16)(H,17,18)/p-2
InChIKeyJNUCTJXIIQUZPN-UHFFFAOYSA-L
MW322.36 g/mol
LogP-1.65
Rot. Bonds9

About 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate

3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate (PubChem CID 57109784) has the molecular formula C10H14N2O6S2-2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate.

Molecular Properties

Compound Name3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate
PubChem CID57109784
Molecular FormulaC10H14N2O6S2-2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate
SMILESC=CC(CCC(C=C)(C(N)=O)S(=O)[O-])(C(N)=O)S(=O)[O-]
InChIInChI=1S/C10H16N2O6S2/c1-3-9(7(11)13,19(15)16)5-6-10(4-2,8(12)14)20(17)18/h3-4H,1-2,5-6H2,(H2,11,13)(H2,12,14)(H,15,16)(H,17,18)/p-2
InChIKeyJNUCTJXIIQUZPN-UHFFFAOYSA-L
XLogP-1.65
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate?
The IUPAC name of 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate (CID 57109784) is 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate.
What is the SMILES notation for 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate?
The canonical SMILES for 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate is C=CC(CCC(C=C)(C(N)=O)S(=O)[O-])(C(N)=O)S(=O)[O-].
What is the InChIKey of 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate?
The InChIKey is JNUCTJXIIQUZPN-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O6S2/c1-3-9(7(11)13,19(15)16)5-6-10(4-2,8(12)14)20(17)18/h3-4H,1-2,5-6H2,(H2,11,13)(H2,12,14)(H,15,16)(H,17,18)/p-2.
What are the key properties of 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate?
3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate has a molecular weight of 322.36 g/mol, XLogP of -1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicarbamoylocta-1,7-diene-3,6-disulfinate is sourced from PubChem (CID 57109784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).