1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate

C33H41NO7 — CID 20577546

IUPAC1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)(C)C(=O)O/N=C/c1c2ccccc2cc2ccccc12)C(=O)OC)C(=O)OCCCCO
InChIInChI=1S/C33H41NO7/c1-6-23(29(36)40-18-12-11-17-35)20-33(4,31(38)39-5)22-32(2,3)30(37)41-34-21-28-26-15-9-7-13-24(26)19-25-14-8-10-16-27(25)28/h7-10,13-16,19,21,23,35H,6,11-12,17-18,20,22H2,1-5H3/b34-21+
InChIKeyFDBNCMMMMSROEB-KEIPNQJHSA-N
MW563.69 g/mol
LogP6.20
Rot. Bonds14

About 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate

1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20577546) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
PubChem CID20577546
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)(C)C(=O)O/N=C/c1c2ccccc2cc2ccccc12)C(=O)OC)C(=O)OCCCCO
InChIInChI=1S/C33H41NO7/c1-6-23(29(36)40-18-12-11-17-35)20-33(4,31(38)39-5)22-32(2,3)30(37)41-34-21-28-26-15-9-7-13-24(26)19-25-14-8-10-16-27(25)28/h7-10,13-16,19,21,23,35H,6,11-12,17-18,20,22H2,1-5H3/b34-21+
InChIKeyFDBNCMMMMSROEB-KEIPNQJHSA-N
XLogP6.20
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate (CID 20577546) is 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate is CCC(CC(C)(CC(C)(C)C(=O)O/N=C/c1c2ccccc2cc2ccccc12)C(=O)OC)C(=O)OCCCCO.
What is the InChIKey of 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is FDBNCMMMMSROEB-KEIPNQJHSA-N. The full InChI is InChI=1S/C33H41NO7/c1-6-23(29(36)40-18-12-11-17-35)20-33(4,31(38)39-5)22-32(2,3)30(37)41-34-21-28-26-15-9-7-13-24(26)19-25-14-8-10-16-27(25)28/h7-10,13-16,19,21,23,35H,6,11-12,17-18,20,22H2,1-5H3/b34-21+.
What are the key properties of 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 563.69 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).