2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride

C14H36ClN3O6 — CID 175460413

IUPAC2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride
SMILESC[N+](C)(C)CCO.NCCCCC(N)C(=O)O.OCC(O)CO.[Cl-]
InChIInChI=1S/C6H14N2O2.C5H14NO.C3H8O3.ClH/c7-4-2-1-3-5(8)6(9)10;1-6(2,3)4-5-7;4-1-3(6)2-5;/h5H,1-4,7-8H2,(H,9,10);7H,4-5H2,1-3H3;3-6H,1-2H2;1H/q;+1;;/p-1
InChIKeyGDADYACSINARJB-UHFFFAOYSA-M
MW377.91 g/mol
LogP-5.45
Rot. Bonds9

About 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride

2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride (PubChem CID 175460413) has the molecular formula C14H36ClN3O6 and a molecular weight of 377.91 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride
PubChem CID175460413
Molecular FormulaC14H36ClN3O6
Molecular Weight377.91 g/mol
Exact Mass377.23
IUPAC Name2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride
SMILESC[N+](C)(C)CCO.NCCCCC(N)C(=O)O.OCC(O)CO.[Cl-]
InChIInChI=1S/C6H14N2O2.C5H14NO.C3H8O3.ClH/c7-4-2-1-3-5(8)6(9)10;1-6(2,3)4-5-7;4-1-3(6)2-5;/h5H,1-4,7-8H2,(H,9,10);7H,4-5H2,1-3H3;3-6H,1-2H2;1H/q;+1;;/p-1
InChIKeyGDADYACSINARJB-UHFFFAOYSA-M
XLogP-5.45
TPSA170.26 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 5-5.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 158432126
CID 158432126
(2S)-2,6-diaminohexanoic acid;hexyl(trimethyl)azanium
CID 175204598
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
CID 175207333
2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
CID 45382156
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
potassium;(2S)-2,6-diaminohexanoic acid;chloride;hydrochloride
CID 161346238
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride?
The IUPAC name of 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride (CID 175460413) is 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride.
What is the SMILES notation for 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride?
The canonical SMILES for 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride is C[N+](C)(C)CCO.NCCCCC(N)C(=O)O.OCC(O)CO.[Cl-].
What is the InChIKey of 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride?
The InChIKey is GDADYACSINARJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O2.C5H14NO.C3H8O3.ClH/c7-4-2-1-3-5(8)6(9)10;1-6(2,3)4-5-7;4-1-3(6)2-5;/h5H,1-4,7-8H2,(H,9,10);7H,4-5H2,1-3H3;3-6H,1-2H2;1H/q;+1;;/p-1.
What are the key properties of 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride?
2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride has a molecular weight of 377.91 g/mol, XLogP of -5.45, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2,3-triol;chloride is sourced from PubChem (CID 175460413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).