4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane

C29H38N3O2S+ — CID 142050171

About 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane

4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane (PubChem CID 142050171) has the molecular formula C29H38N3O2S+ and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane.

Molecular Properties

• Compound Name: 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane
• PubChem CID: 142050171
• Molecular Formula: C29H38N3O2S+
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.27
• IUPAC Name: 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane
• SMILES: CC.CN(C)c1ccc(C=CC2=[N+](C)c3ccc4cc(S(C)(C)[N+](=O)[O-])ccc4c3C2(C)C)cc1
• InChI: InChI=1S/C27H32N3O2S.C2H6/c1-27(2)25(17-10-19-8-12-21(13-9-19)28(3)4)29(5)24-16-11-20-18-22(33(6,7)30(31)32)14-15-23(20)26(24)27;1-2/h8-18H,1-7H3;1-2H3/q+1
• InChIKey: RNUDIGWVRODWCB-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 49.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane?

The IUPAC name of 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane (CID 142050171) is 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane.

What is the SMILES notation for 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane?

The canonical SMILES for 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane is CC.CN(C)c1ccc(C=CC2=[N+](C)c3ccc4cc(S(C)(C)[N+](=O)[O-])ccc4c3C2(C)C)cc1.

What is the InChIKey of 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane?

The InChIKey is RNUDIGWVRODWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O2S.C2H6/c1-27(2)25(17-10-19-8-12-21(13-9-19)28(3)4)29(5)24-16-11-20-18-22(33(6,7)30(31)32)14-15-23(20)26(24)27;1-2/h8-18H,1-7H3;1-2H3/q+1;.

What are the key properties of 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane?

4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane has a molecular weight of 492.71 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane is sourced from PubChem (CID 142050171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).