2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate

C37H46Cl4N4O4 — CID 10897965

About 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate

2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate (PubChem CID 10897965) has the molecular formula C37H46Cl4N4O4 and a molecular weight of 752.61 g/mol. Its IUPAC name is 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate
• PubChem CID: 10897965
• Molecular Formula: C37H46Cl4N4O4
• Molecular Weight: 752.61 g/mol
• Exact Mass: 750.23
• IUPAC Name: 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate
• SMILES: CCCCCCCCN1/C(=C\C=C\c2n(CCCCCCCC)c3cc(Cl)c(Cl)cc3[n+]2CC(=O)[O-])N(CC(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C37H46Cl4N4O4/c1-3-5-7-9-11-13-18-42-30-20-26(38)28(40)22-32(30)44(24-36(46)47)34(42)16-15-17-35-43(19-14-12-10-8-6-4-2)31-21-27(39)29(41)23-33(31)45(35)25-37(48)49/h15-17,20-23H,3-14,18-19,24-25H2,1-2H3,(H-,46,47,48,49)
• InChIKey: IENJXZLFEYTMQF-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 92.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.61
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate?

The IUPAC name of 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate (CID 10897965) is 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate.

What is the SMILES notation for 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate?

The canonical SMILES for 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate is CCCCCCCCN1/C(=C\C=C\c2n(CCCCCCCC)c3cc(Cl)c(Cl)cc3[n+]2CC(=O)[O-])N(CC(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate?

The InChIKey is IENJXZLFEYTMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl4N4O4/c1-3-5-7-9-11-13-18-42-30-20-26(38)28(40)22-32(30)44(24-36(46)47)34(42)16-15-17-35-43(19-14-12-10-8-6-4-2)31-21-27(39)29(41)23-33(31)45(35)25-37(48)49/h15-17,20-23H,3-14,18-19,24-25H2,1-2H3,(H-,46,47,48,49).

What are the key properties of 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate?

2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate has a molecular weight of 752.61 g/mol, XLogP of 9.28, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 10897965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).