3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol

C27H31Cl4N4O4+ — CID 4046534

About 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol

3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol (PubChem CID 4046534) has the molecular formula C27H31Cl4N4O4+ and a molecular weight of 617.38 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol
• PubChem CID: 4046534
• Molecular Formula: C27H31Cl4N4O4+
• Molecular Weight: 617.38 g/mol
• Exact Mass: 615.11
• IUPAC Name: 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol
• SMILES: CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC(O)CO)N(CC(O)CO)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C27H31Cl4N4O4/c1-3-32-22-8-18(28)20(30)10-24(22)34(12-16(38)14-36)26(32)6-5-7-27-33(4-2)23-9-19(29)21(31)11-25(23)35(27)13-17(39)15-37/h5-11,16-17,36-39H,3-4,12-15H2,1-2H3/q+1
• InChIKey: IMAYFMGOINDGPR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 96.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.38
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol (CID 4046534) is 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol is CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC(O)CO)N(CC(O)CO)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol?

The InChIKey is IMAYFMGOINDGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl4N4O4/c1-3-32-22-8-18(28)20(30)10-24(22)34(12-16(38)14-36)26(32)6-5-7-27-33(4-2)23-9-19(29)21(31)11-25(23)35(27)13-17(39)15-37/h5-11,16-17,36-39H,3-4,12-15H2,1-2H3/q+1.

What are the key properties of 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol?

3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol has a molecular weight of 617.38 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 4046534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).