2,6-diaminohexanoic acid;tetrahexylazanium

C30H66N3O2+ — CID 175208101

IUPAC2,6-diaminohexanoic acid;tetrahexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.NCCCCC(N)C(=O)O
InChIInChI=1S/C24H52N.C6H14N2O2/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;7-4-2-1-3-5(8)6(9)10/h5-24H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;
InChIKeyWFPIMGVHABDJDC-UHFFFAOYSA-N
MW500.88 g/mol
LogP7.65
Rot. Bonds25

About 2,6-diaminohexanoic acid;tetrahexylazanium

2,6-diaminohexanoic acid;tetrahexylazanium (PubChem CID 175208101) has the molecular formula C30H66N3O2+ and a molecular weight of 500.88 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;tetrahexylazanium.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;tetrahexylazanium
PubChem CID175208101
Molecular FormulaC30H66N3O2+
Molecular Weight500.88 g/mol
Exact Mass500.51
IUPAC Name2,6-diaminohexanoic acid;tetrahexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.NCCCCC(N)C(=O)O
InChIInChI=1S/C24H52N.C6H14N2O2/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;7-4-2-1-3-5(8)6(9)10/h5-24H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;
InChIKeyWFPIMGVHABDJDC-UHFFFAOYSA-N
XLogP7.65
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 57.65
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

(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
CID 87083291
(2S)-2,6-diaminohexanoic acid;hexyl(trimethyl)azanium
CID 175204598
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
CID 175207333
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexadecanoic acid;azane
CID 175267671

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;tetrahexylazanium?
The IUPAC name of 2,6-diaminohexanoic acid;tetrahexylazanium (CID 175208101) is 2,6-diaminohexanoic acid;tetrahexylazanium.
What is the SMILES notation for 2,6-diaminohexanoic acid;tetrahexylazanium?
The canonical SMILES for 2,6-diaminohexanoic acid;tetrahexylazanium is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;tetrahexylazanium?
The InChIKey is WFPIMGVHABDJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N.C6H14N2O2/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;7-4-2-1-3-5(8)6(9)10/h5-24H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;.
What are the key properties of 2,6-diaminohexanoic acid;tetrahexylazanium?
2,6-diaminohexanoic acid;tetrahexylazanium has a molecular weight of 500.88 g/mol, XLogP of 7.65, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;tetrahexylazanium is sourced from PubChem (CID 175208101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).