2,6-diaminohexanoic acid;methane;hydrochloride

C7H19ClN2O2 — CID 175503313

IUPAC2,6-diaminohexanoic acid;methane;hydrochloride
SMILESC.Cl.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.CH4.ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);1H4;1H
InChIKeyCXQXKFJBLRCSBM-UHFFFAOYSA-N
MW198.69 g/mol
LogP0.59
Rot. Bonds5

About 2,6-diaminohexanoic acid;methane;hydrochloride

2,6-diaminohexanoic acid;methane;hydrochloride (PubChem CID 175503313) has the molecular formula C7H19ClN2O2 and a molecular weight of 198.69 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;methane;hydrochloride.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;methane;hydrochloride
PubChem CID175503313
Molecular FormulaC7H19ClN2O2
Molecular Weight198.69 g/mol
Exact Mass198.11
IUPAC Name2,6-diaminohexanoic acid;methane;hydrochloride
SMILESC.Cl.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.CH4.ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);1H4;1H
InChIKeyCXQXKFJBLRCSBM-UHFFFAOYSA-N
XLogP0.59
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
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(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
2,6-diaminohexanoic acid;zinc;hydrochloride
CID 88512669
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
potassium;(2S)-2,6-diaminohexanoic acid;chloride;hydrochloride
CID 161346238
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2,6-diaminohexanoic acid;titanium
CID 174642581
CID 158432126
CID 158432126

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;methane;hydrochloride?
The IUPAC name of 2,6-diaminohexanoic acid;methane;hydrochloride (CID 175503313) is 2,6-diaminohexanoic acid;methane;hydrochloride.
What is the SMILES notation for 2,6-diaminohexanoic acid;methane;hydrochloride?
The canonical SMILES for 2,6-diaminohexanoic acid;methane;hydrochloride is C.Cl.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;methane;hydrochloride?
The InChIKey is CXQXKFJBLRCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.CH4.ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);1H4;1H.
What are the key properties of 2,6-diaminohexanoic acid;methane;hydrochloride?
2,6-diaminohexanoic acid;methane;hydrochloride has a molecular weight of 198.69 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;methane;hydrochloride is sourced from PubChem (CID 175503313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).