(2S)-2,6-diaminohexanoic acid;hydrogen sulfate

C6H15N2O6S- — CID 10377113

IUPAC(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
SMILESNCCCC[C@H](N)C(=O)O.O=S(=O)([O-])O
InChIInChI=1S/C6H14N2O2.H2O4S/c7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h5H,1-4,7-8H2,(H,9,10);(H2,1,2,3,4)/p-1/t5-;/m0./s1
InChIKeyVJDRZAPMMKFJEA-JEDNCBNOSA-M
MW243.26 g/mol
LogP-1.47
Rot. Bonds5

About (2S)-2,6-diaminohexanoic acid;hydrogen sulfate

(2S)-2,6-diaminohexanoic acid;hydrogen sulfate (PubChem CID 10377113) has the molecular formula C6H15N2O6S- and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;hydrogen sulfate.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
PubChem CID10377113
Molecular FormulaC6H15N2O6S-
Molecular Weight243.26 g/mol
Exact Mass243.07
IUPAC Name(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
SMILESNCCCC[C@H](N)C(=O)O.O=S(=O)([O-])O
InChIInChI=1S/C6H14N2O2.H2O4S/c7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h5H,1-4,7-8H2,(H,9,10);(H2,1,2,3,4)/p-1/t5-;/m0./s1
InChIKeyVJDRZAPMMKFJEA-JEDNCBNOSA-M
XLogP-1.47
TPSA166.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diaminohexanoic acid;manganese(2+);sulfate
CID 162033415
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;hydrogen sulfate?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;hydrogen sulfate (CID 10377113) is (2S)-2,6-diaminohexanoic acid;hydrogen sulfate.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;hydrogen sulfate?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;hydrogen sulfate is NCCCC[C@H](N)C(=O)O.O=S(=O)([O-])O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;hydrogen sulfate?
The InChIKey is VJDRZAPMMKFJEA-JEDNCBNOSA-M. The full InChI is InChI=1S/C6H14N2O2.H2O4S/c7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h5H,1-4,7-8H2,(H,9,10);(H2,1,2,3,4)/p-1/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;hydrogen sulfate?
(2S)-2,6-diaminohexanoic acid;hydrogen sulfate has a molecular weight of 243.26 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;hydrogen sulfate is sourced from PubChem (CID 10377113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).