(2S)-2,6-diaminohexanoic acid;tetrabutylazanium

C22H50N3O2+ — CID 87083291

IUPAC(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H36N.C6H14N2O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-4-2-1-3-5(8)6(9)10/h5-16H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;/t;5-/m.0/s1
InChIKeyGNVCMJDQDGNTRM-ZSCHJXSPSA-N
MW388.66 g/mol
LogP4.53
Rot. Bonds17

About (2S)-2,6-diaminohexanoic acid;tetrabutylazanium

(2S)-2,6-diaminohexanoic acid;tetrabutylazanium (PubChem CID 87083291) has the molecular formula C22H50N3O2+ and a molecular weight of 388.66 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;tetrabutylazanium.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
PubChem CID87083291
Molecular FormulaC22H50N3O2+
Molecular Weight388.66 g/mol
Exact Mass388.39
IUPAC Name(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H36N.C6H14N2O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-4-2-1-3-5(8)6(9)10/h5-16H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;/t;5-/m.0/s1
InChIKeyGNVCMJDQDGNTRM-ZSCHJXSPSA-N
XLogP4.53
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2,6-diaminohexanoic acid;hexyl(trimethyl)azanium
CID 175204598
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
CID 175207333
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
1-chloropentane;(2S)-2,6-diaminohexanoic acid
CID 174996013
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;tetrabutylazanium?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;tetrabutylazanium (CID 87083291) is (2S)-2,6-diaminohexanoic acid;tetrabutylazanium.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;tetrabutylazanium?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;tetrabutylazanium?
The InChIKey is GNVCMJDQDGNTRM-ZSCHJXSPSA-N. The full InChI is InChI=1S/C16H36N.C6H14N2O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-4-2-1-3-5(8)6(9)10/h5-16H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;tetrabutylazanium?
(2S)-2,6-diaminohexanoic acid;tetrabutylazanium has a molecular weight of 388.66 g/mol, XLogP of 4.53, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;tetrabutylazanium is sourced from PubChem (CID 87083291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).