tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate

C54H84N4O12 — CID 122415091

IUPACtetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate
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)c(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)cc3c2)CC(C)(C)N1O
InChIInChI=1S/C54H84N4O12/c1-47(2)21-17-35(29-51(9,10)55(47)63)67-43(59)34-25-33-26-41(45(61)69-37-19-23-49(5,6)57(65)53(13,14)31-37)42(46(62)70-38-20-24-50(7,8)58(66)54(15,16)32-38)28-39(33)40(27-34)44(60)68-36-18-22-48(3,4)56(64)52(11,12)30-36/h25-28,35-38,63-66H,17-24,29-32H2,1-16H3
InChIKeyTYBQPLWKATYHHM-UHFFFAOYSA-N
MW981.28 g/mol
LogP10.67
Rot. Bonds8

About tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate

tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate (PubChem CID 122415091) has the molecular formula C54H84N4O12 and a molecular weight of 981.28 g/mol. Its IUPAC name is tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate
PubChem CID122415091
Molecular FormulaC54H84N4O12
Molecular Weight981.28 g/mol
Exact Mass980.61
IUPAC Nametetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate
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)c(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)cc3c2)CC(C)(C)N1O
InChIInChI=1S/C54H84N4O12/c1-47(2)21-17-35(29-51(9,10)55(47)63)67-43(59)34-25-33-26-41(45(61)69-37-19-23-49(5,6)57(65)53(13,14)31-37)42(46(62)70-38-20-24-50(7,8)58(66)54(15,16)32-38)28-39(33)40(27-34)44(60)68-36-18-22-48(3,4)56(64)52(11,12)30-36/h25-28,35-38,63-66H,17-24,29-32H2,1-16H3
InChIKeyTYBQPLWKATYHHM-UHFFFAOYSA-N
XLogP10.67
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.28
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate?
The IUPAC name of tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate (CID 122415091) is tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate.
What is the SMILES notation for tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate?
The canonical SMILES for tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate 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)c(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)cc3c2)CC(C)(C)N1O.
What is the InChIKey of tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate?
The InChIKey is TYBQPLWKATYHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N4O12/c1-47(2)21-17-35(29-51(9,10)55(47)63)67-43(59)34-25-33-26-41(45(61)69-37-19-23-49(5,6)57(65)53(13,14)31-37)42(46(62)70-38-20-24-50(7,8)58(66)54(15,16)32-38)28-39(33)40(27-34)44(60)68-36-18-22-48(3,4)56(64)52(11,12)30-36/h25-28,35-38,63-66H,17-24,29-32H2,1-16H3.
What are the key properties of tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate?
tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate has a molecular weight of 981.28 g/mol, XLogP of 10.67, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate is sourced from PubChem (CID 122415091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).