2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)

C46H42N6O10 — CID 66629251

IUPAC2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)
SMILESNCCCCC(N)C(=O)O.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12
InChIInChI=1S/4C10H7NO2.C6H14N2O2/c4*12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;7-4-2-1-3-5(8)6(9)10/h4*1-6H,(H,12,13);5H,1-4,7-8H2,(H,9,10)
InChIKeyAFAQJWNQTUDSHX-UHFFFAOYSA-N
MW838.87 g/mol
LogP7.26
Rot. Bonds9

About 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)

2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid) (PubChem CID 66629251) has the molecular formula C46H42N6O10 and a molecular weight of 838.87 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid).

Molecular Properties

Compound Name2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)
PubChem CID66629251
Molecular FormulaC46H42N6O10
Molecular Weight838.87 g/mol
Exact Mass838.30
IUPAC Name2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)
SMILESNCCCCC(N)C(=O)O.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12
InChIInChI=1S/4C10H7NO2.C6H14N2O2/c4*12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;7-4-2-1-3-5(8)6(9)10/h4*1-6H,(H,12,13);5H,1-4,7-8H2,(H,9,10)
InChIKeyAFAQJWNQTUDSHX-UHFFFAOYSA-N
XLogP7.26
TPSA290.10 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.87
LogP ≤ 57.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)?
The IUPAC name of 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid) (CID 66629251) is 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid).
What is the SMILES notation for 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)?
The canonical SMILES for 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid) is NCCCCC(N)C(=O)O.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.O=C(O)c1nccc2ccccc12.
What is the InChIKey of 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)?
The InChIKey is AFAQJWNQTUDSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H7NO2.C6H14N2O2/c4*12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;7-4-2-1-3-5(8)6(9)10/h4*1-6H,(H,12,13);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid)?
2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid) has a molecular weight of 838.87 g/mol, XLogP of 7.26, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;tetrakis(isoquinoline-1-carboxylic acid) is sourced from PubChem (CID 66629251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).