1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium

C42H40N4O2+2 — CID 11586051

IUPAC1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium
SMILESc1ccc2c(C[n+]3ccn(CCOCCOCCn4cc[n+](Cc5c6ccccc6cc6ccccc56)c4)c3)c3ccccc3cc2c1
InChIInChI=1S/C42H40N4O2/c1-5-13-37-33(9-1)27-34-10-2-6-14-38(34)41(37)29-45-19-17-43(31-45)21-23-47-25-26-48-24-22-44-18-20-46(32-44)30-42-39-15-7-3-11-35(39)28-36-12-4-8-16-40(36)42/h1-20,27-28,31-32H,21-26,29-30H2/q+2
InChIKeyVVHDGAJXHZJPBC-UHFFFAOYSA-N
MW632.81 g/mol
LogP7.31
Rot. Bonds13

About 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium

1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium (PubChem CID 11586051) has the molecular formula C42H40N4O2+2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium
PubChem CID11586051
Molecular FormulaC42H40N4O2+2
Molecular Weight632.81 g/mol
Exact Mass632.31
IUPAC Name1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium
SMILESc1ccc2c(C[n+]3ccn(CCOCCOCCn4cc[n+](Cc5c6ccccc6cc6ccccc56)c4)c3)c3ccccc3cc2c1
InChIInChI=1S/C42H40N4O2/c1-5-13-37-33(9-1)27-34-10-2-6-14-38(34)41(37)29-45-19-17-43(31-45)21-23-47-25-26-48-24-22-44-18-20-46(32-44)30-42-39-15-7-3-11-35(39)28-36-12-4-8-16-40(36)42/h1-20,27-28,31-32H,21-26,29-30H2/q+2
InChIKeyVVHDGAJXHZJPBC-UHFFFAOYSA-N
XLogP7.31
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium (CID 11586051) is 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium is c1ccc2c(C[n+]3ccn(CCOCCOCCn4cc[n+](Cc5c6ccccc6cc6ccccc56)c4)c3)c3ccccc3cc2c1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium?
The InChIKey is VVHDGAJXHZJPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O2/c1-5-13-37-33(9-1)27-34-10-2-6-14-38(34)41(37)29-45-19-17-43(31-45)21-23-47-25-26-48-24-22-44-18-20-46(32-44)30-42-39-15-7-3-11-35(39)28-36-12-4-8-16-40(36)42/h1-20,27-28,31-32H,21-26,29-30H2/q+2.
What are the key properties of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium?
1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium has a molecular weight of 632.81 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 11586051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).