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

C46H71N3O9 — CID 129212657

IUPACtris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCON1C(C)(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)c3cc(C(=O)OC4CCC(C)(C)N(OC)C(C)(C)C4)ccc3c2)CC1(C)C
InChIInChI=1S/C46H71N3O9/c1-41(2)21-18-33(27-44(7,8)47(41)53-13)56-38(50)31-17-16-30-24-32(39(51)57-34-19-22-42(3,4)48(54-14)45(9,10)28-34)26-37(36(30)25-31)40(52)58-35-20-23-43(5,6)49(55-15)46(11,12)29-35/h16-17,24-26,33-35H,18-23,27-29H2,1-15H3
InChIKeyGVFALXFHWWOEQD-UHFFFAOYSA-N
MW810.09 g/mol
LogP9.23
Rot. Bonds9

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

tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate (PubChem CID 129212657) has the molecular formula C46H71N3O9 and a molecular weight of 810.09 g/mol. Its IUPAC name is tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate.

Molecular Properties

Compound Nametris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
PubChem CID129212657
Molecular FormulaC46H71N3O9
Molecular Weight810.09 g/mol
Exact Mass809.52
IUPAC Nametris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCON1C(C)(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)c3cc(C(=O)OC4CCC(C)(C)N(OC)C(C)(C)C4)ccc3c2)CC1(C)C
InChIInChI=1S/C46H71N3O9/c1-41(2)21-18-33(27-44(7,8)47(41)53-13)56-38(50)31-17-16-30-24-32(39(51)57-34-19-22-42(3,4)48(54-14)45(9,10)28-34)26-37(36(30)25-31)40(52)58-35-20-23-43(5,6)49(55-15)46(11,12)29-35/h16-17,24-26,33-35H,18-23,27-29H2,1-15H3
InChIKeyGVFALXFHWWOEQD-UHFFFAOYSA-N
XLogP9.23
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.09
LogP ≤ 59.23
H-Bond Donors ≤ 50
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-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The IUPAC name of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate (CID 129212657) is tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate.
What is the SMILES notation for tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The canonical SMILES for tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate is CON1C(C)(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)c3cc(C(=O)OC4CCC(C)(C)N(OC)C(C)(C)C4)ccc3c2)CC1(C)C.
What is the InChIKey of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The InChIKey is GVFALXFHWWOEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H71N3O9/c1-41(2)21-18-33(27-44(7,8)47(41)53-13)56-38(50)31-17-16-30-24-32(39(51)57-34-19-22-42(3,4)48(54-14)45(9,10)28-34)26-37(36(30)25-31)40(52)58-35-20-23-43(5,6)49(55-15)46(11,12)29-35/h16-17,24-26,33-35H,18-23,27-29H2,1-15H3.
What are the key properties of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate has a molecular weight of 810.09 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate is sourced from PubChem (CID 129212657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).