3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate

C40H40N2O4 — CID 11592513

IUPAC3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
SMILESCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCN(C)CCCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C40H40N2O4/c1-41(21-11-25-45-39(43)37-33-17-7-3-13-29(33)27-30-14-4-8-18-34(30)37)23-24-42(2)22-12-26-46-40(44)38-35-19-9-5-15-31(35)28-32-16-6-10-20-36(32)38/h3-10,13-20,27-28H,11-12,21-26H2,1-2H3
InChIKeyJRQDOTIBLCQSDH-UHFFFAOYSA-N
MW612.77 g/mol
LogP7.96
Rot. Bonds13

About 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate

3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate (PubChem CID 11592513) has the molecular formula C40H40N2O4 and a molecular weight of 612.77 g/mol. Its IUPAC name is 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate.

Molecular Properties

Compound Name3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
PubChem CID11592513
Molecular FormulaC40H40N2O4
Molecular Weight612.77 g/mol
Exact Mass612.30
IUPAC Name3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
SMILESCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCN(C)CCCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C40H40N2O4/c1-41(21-11-25-45-39(43)37-33-17-7-3-13-29(33)27-30-14-4-8-18-34(30)37)23-24-42(2)22-12-26-46-40(44)38-35-19-9-5-15-31(35)28-32-16-6-10-20-36(32)38/h3-10,13-20,27-28H,11-12,21-26H2,1-2H3
InChIKeyJRQDOTIBLCQSDH-UHFFFAOYSA-N
XLogP7.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate?
The IUPAC name of 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate (CID 11592513) is 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate.
What is the SMILES notation for 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate?
The canonical SMILES for 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate is CN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCN(C)CCCOC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate?
The InChIKey is JRQDOTIBLCQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O4/c1-41(21-11-25-45-39(43)37-33-17-7-3-13-29(33)27-30-14-4-8-18-34(30)37)23-24-42(2)22-12-26-46-40(44)38-35-19-9-5-15-31(35)28-32-16-6-10-20-36(32)38/h3-10,13-20,27-28H,11-12,21-26H2,1-2H3.
What are the key properties of 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate?
3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate has a molecular weight of 612.77 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate is sourced from PubChem (CID 11592513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).