hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C40H48N6O4 — CID 139195783

IUPAChexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESC[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1.C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C17H19N3.C6H10O4/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;7-5(8)3-1-2-4-6(9)10/h2*2-8,16H,9-12H2,1H3;1-4H2,(H,7,8)(H,9,10)/t2*16-;/m10./s1
InChIKeyADFWYKFFROYUKB-CQYLEEIWSA-N
MW676.86 g/mol
LogP0.17
Rot. Bonds5

About hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 139195783) has the molecular formula C40H48N6O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Namehexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID139195783
Molecular FormulaC40H48N6O4
Molecular Weight676.86 g/mol
Exact Mass676.37
IUPAC Namehexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESC[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1.C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C17H19N3.C6H10O4/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;7-5(8)3-1-2-4-6(9)10/h2*2-8,16H,9-12H2,1H3;1-4H2,(H,7,8)(H,9,10)/t2*16-;/m10./s1
InChIKeyADFWYKFFROYUKB-CQYLEEIWSA-N
XLogP0.17
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.86
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 139195783) is hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1.C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is ADFWYKFFROYUKB-CQYLEEIWSA-N. The full InChI is InChI=1S/2C17H19N3.C6H10O4/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;7-5(8)3-1-2-4-6(9)10/h2*2-8,16H,9-12H2,1H3;1-4H2,(H,7,8)(H,9,10)/t2*16-;/m10./s1.
What are the key properties of hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 676.86 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 139195783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).