N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine

C33H55N7O6S2 — CID 86737714

About N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine

N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine (PubChem CID 86737714) has the molecular formula C33H55N7O6S2 and a molecular weight of 709.98 g/mol. Its IUPAC name is N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine.

Molecular Properties

• Compound Name: N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine
• PubChem CID: 86737714
• Molecular Formula: C33H55N7O6S2
• Molecular Weight: 709.98 g/mol
• Exact Mass: 709.37
• IUPAC Name: N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine
• SMILES: CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCCCCCCCCCCCNC(=C[N+](=O)[O-])NCCSCc2ccco2)o1
• InChI: InChI=1S/C33H55N7O6S2/c1-38(2)24-29-15-16-31(46-29)28-48-23-20-37-33(26-40(43)44)35-18-12-10-8-6-4-3-5-7-9-11-17-34-32(25-39(41)42)36-19-22-47-27-30-14-13-21-45-30/h13-16,21,25-26,34-37H,3-12,17-20,22-24,27-28H2,1-2H3
• InChIKey: QJXAABQJNQROSE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 163.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.98
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine?

The IUPAC name of N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine (CID 86737714) is N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine.

What is the SMILES notation for N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine?

The canonical SMILES for N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCCCCCCCCCCCNC(=C[N+](=O)[O-])NCCSCc2ccco2)o1.

What is the InChIKey of N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine?

The InChIKey is QJXAABQJNQROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N7O6S2/c1-38(2)24-29-15-16-31(46-29)28-48-23-20-37-33(26-40(43)44)35-18-12-10-8-6-4-3-5-7-9-11-17-34-32(25-39(41)42)36-19-22-47-27-30-14-13-21-45-30/h13-16,21,25-26,34-37H,3-12,17-20,22-24,27-28H2,1-2H3.

What are the key properties of N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine?

N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine has a molecular weight of 709.98 g/mol, XLogP of 6.51, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine is sourced from PubChem (CID 86737714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).