ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid

C18H12Br4Cl4N2O8 — CID 88808049

IUPACethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid
SMILESNCCN.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Br4O4.C8H2Cl4O4.C2H8N2/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;3-1-2-4/h2*(H,13,14)(H,15,16);1-4H2
InChIKeySUGGGENNCXJUDB-UHFFFAOYSA-N
MW845.73 g/mol
LogP6.73
Rot. Bonds5

About ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid

ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid (PubChem CID 88808049) has the molecular formula C18H12Br4Cl4N2O8 and a molecular weight of 845.73 g/mol. Its IUPAC name is ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid.

Molecular Properties

Compound Nameethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid
PubChem CID88808049
Molecular FormulaC18H12Br4Cl4N2O8
Molecular Weight845.73 g/mol
Exact Mass839.61
IUPAC Nameethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid
SMILESNCCN.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Br4O4.C8H2Cl4O4.C2H8N2/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;3-1-2-4/h2*(H,13,14)(H,15,16);1-4H2
InChIKeySUGGGENNCXJUDB-UHFFFAOYSA-N
XLogP6.73
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.73
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid?
The IUPAC name of ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid (CID 88808049) is ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid.
What is the SMILES notation for ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid?
The canonical SMILES for ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid is NCCN.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid?
The InChIKey is SUGGGENNCXJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Br4O4.C8H2Cl4O4.C2H8N2/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;3-1-2-4/h2*(H,13,14)(H,15,16);1-4H2.
What are the key properties of ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid?
ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid has a molecular weight of 845.73 g/mol, XLogP of 6.73, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;3,4,5,6-tetrabromophthalic acid;3,4,5,6-tetrachlorophthalic acid is sourced from PubChem (CID 88808049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).