1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C23H32N4O5S2 — CID 70430247

About 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 70430247) has the molecular formula C23H32N4O5S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
• PubChem CID: 70430247
• Molecular Formula: C23H32N4O5S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
• SMILES: CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ccc3c(c2)OCCO3)o1
• InChI: InChI=1S/C23H32N4O5S2/c1-26(2)14-19-4-5-20(32-19)17-34-12-8-25-23(15-27(28)29)24-7-11-33-16-18-3-6-21-22(13-18)31-10-9-30-21/h3-6,13,15,24-25H,7-12,14,16-17H2,1-2H3
• InChIKey: RIIIEOAKMYTDCM-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?

The IUPAC name of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 70430247) is 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

What is the SMILES notation for 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?

The canonical SMILES for 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ccc3c(c2)OCCO3)o1.

What is the InChIKey of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?

The InChIKey is RIIIEOAKMYTDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S2/c1-26(2)14-19-4-5-20(32-19)17-34-12-8-25-23(15-27(28)29)24-7-11-33-16-18-3-6-21-22(13-18)31-10-9-30-21/h3-6,13,15,24-25H,7-12,14,16-17H2,1-2H3.

What are the key properties of 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?

1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 508.67 g/mol, XLogP of 3.53, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70430247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).