acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride

C14H33ClN4O6 — CID 174780246

IUPACacetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
SMILESCC(=O)O.Cl.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C6H14N2O2.C2H4O2.ClH/c2*7-4-2-1-3-5(8)6(9)10;1-2(3)4;/h2*5H,1-4,7-8H2,(H,9,10);1H3,(H,3,4);1H
InChIKeyXVFNIBUGYFKETO-UHFFFAOYSA-N
MW388.89 g/mol
LogP-0.43
Rot. Bonds10

About acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride

acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride (PubChem CID 174780246) has the molecular formula C14H33ClN4O6 and a molecular weight of 388.89 g/mol. Its IUPAC name is acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride.

Molecular Properties

Compound Nameacetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
PubChem CID174780246
Molecular FormulaC14H33ClN4O6
Molecular Weight388.89 g/mol
Exact Mass388.21
IUPAC Nameacetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
SMILESCC(=O)O.Cl.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C6H14N2O2.C2H4O2.ClH/c2*7-4-2-1-3-5(8)6(9)10;1-2(3)4;/h2*5H,1-4,7-8H2,(H,9,10);1H3,(H,3,4);1H
InChIKeyXVFNIBUGYFKETO-UHFFFAOYSA-N
XLogP-0.43
TPSA215.98 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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
CID 71309084
(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-diaminohexanoic acid;methane;hydrochloride
CID 175503313
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
2,6-diaminohexanoic acid;titanium
CID 174642581
CID 158432126
CID 158432126

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride?
The IUPAC name of acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride (CID 174780246) is acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride.
What is the SMILES notation for acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride?
The canonical SMILES for acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride is CC(=O)O.Cl.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride?
The InChIKey is XVFNIBUGYFKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14N2O2.C2H4O2.ClH/c2*7-4-2-1-3-5(8)6(9)10;1-2(3)4;/h2*5H,1-4,7-8H2,(H,9,10);1H3,(H,3,4);1H.
What are the key properties of acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride?
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride has a molecular weight of 388.89 g/mol, XLogP of -0.43, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride is sourced from PubChem (CID 174780246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).