2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid

C9H23N3O5S — CID 18176078

IUPAC2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid
SMILESCNCCS(=O)(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C3H9NO3S/c7-4-2-1-3-5(8)6(9)10;1-4-2-3-8(5,6)7/h5H,1-4,7-8H2,(H,9,10);4H,2-3H2,1H3,(H,5,6,7)
InChIKeyKGDMYOVLBFIDSR-UHFFFAOYSA-N
MW285.37 g/mol
LogP-1.38
Rot. Bonds8

About 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid

2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid (PubChem CID 18176078) has the molecular formula C9H23N3O5S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid
PubChem CID18176078
Molecular FormulaC9H23N3O5S
Molecular Weight285.37 g/mol
Exact Mass285.14
IUPAC Name2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid
SMILESCNCCS(=O)(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C3H9NO3S/c7-4-2-1-3-5(8)6(9)10;1-4-2-3-8(5,6)7/h5H,1-4,7-8H2,(H,9,10);4H,2-3H2,1H3,(H,5,6,7)
InChIKeyKGDMYOVLBFIDSR-UHFFFAOYSA-N
XLogP-1.38
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid?
The IUPAC name of 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid (CID 18176078) is 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid.
What is the SMILES notation for 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid?
The canonical SMILES for 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid is CNCCS(=O)(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid?
The InChIKey is KGDMYOVLBFIDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C3H9NO3S/c7-4-2-1-3-5(8)6(9)10;1-4-2-3-8(5,6)7/h5H,1-4,7-8H2,(H,9,10);4H,2-3H2,1H3,(H,5,6,7).
What are the key properties of 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid?
2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid has a molecular weight of 285.37 g/mol, XLogP of -1.38, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2-(methylamino)ethanesulfonic acid is sourced from PubChem (CID 18176078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).