tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate

C43H65N3O9 — CID 122415034

IUPACtris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(O)C(C)(C)C3)c3cc(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)ccc3c2)CC(C)(C)N1O
InChIInChI=1S/C43H65N3O9/c1-38(2)18-15-30(24-41(7,8)44(38)50)53-35(47)28-14-13-27-21-29(36(48)54-31-16-19-39(3,4)45(51)42(9,10)25-31)23-34(33(27)22-28)37(49)55-32-17-20-40(5,6)46(52)43(11,12)26-32/h13-14,21-23,30-32,50-52H,15-20,24-26H2,1-12H3
InChIKeyPAYMNKMVJKMYQF-UHFFFAOYSA-N
MW768.01 g/mol
LogP8.71
Rot. Bonds6

About tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate

tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate (PubChem CID 122415034) has the molecular formula C43H65N3O9 and a molecular weight of 768.01 g/mol. Its IUPAC name is tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate.

Molecular Properties

Compound Nametris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
PubChem CID122415034
Molecular FormulaC43H65N3O9
Molecular Weight768.01 g/mol
Exact Mass767.47
IUPAC Nametris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(O)C(C)(C)C3)c3cc(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)ccc3c2)CC(C)(C)N1O
InChIInChI=1S/C43H65N3O9/c1-38(2)18-15-30(24-41(7,8)44(38)50)53-35(47)28-14-13-27-21-29(36(48)54-31-16-19-39(3,4)45(51)42(9,10)25-31)23-34(33(27)22-28)37(49)55-32-17-20-40(5,6)46(52)43(11,12)26-32/h13-14,21-23,30-32,50-52H,15-20,24-26H2,1-12H3
InChIKeyPAYMNKMVJKMYQF-UHFFFAOYSA-N
XLogP8.71
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.01
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The IUPAC name of tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate (CID 122415034) is tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate.
What is the SMILES notation for tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The canonical SMILES for tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate is CC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(O)C(C)(C)C3)c3cc(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)ccc3c2)CC(C)(C)N1O.
What is the InChIKey of tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The InChIKey is PAYMNKMVJKMYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N3O9/c1-38(2)18-15-30(24-41(7,8)44(38)50)53-35(47)28-14-13-27-21-29(36(48)54-31-16-19-39(3,4)45(51)42(9,10)25-31)23-34(33(27)22-28)37(49)55-32-17-20-40(5,6)46(52)43(11,12)26-32/h13-14,21-23,30-32,50-52H,15-20,24-26H2,1-12H3.
What are the key properties of tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate has a molecular weight of 768.01 g/mol, XLogP of 8.71, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate is sourced from PubChem (CID 122415034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).