(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium

C27H60N3O2+ — CID 175207333

IUPAC(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C21H46N.C6H14N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;7-4-2-1-3-5(8)6(9)10/h5-21H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;/t;5-/m.0/s1
InChIKeyZMSKRZBSRQXUJF-ZSCHJXSPSA-N
MW458.80 g/mol
LogP6.48
Rot. Bonds22

About (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium

(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium (PubChem CID 175207333) has the molecular formula C27H60N3O2+ and a molecular weight of 458.80 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
PubChem CID175207333
Molecular FormulaC27H60N3O2+
Molecular Weight458.80 g/mol
Exact Mass458.47
IUPAC Name(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C21H46N.C6H14N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;7-4-2-1-3-5(8)6(9)10/h5-21H2,1-4H3;5H,1-4,7-8H2,(H,9,10)/q+1;/t;5-/m.0/s1
InChIKeyZMSKRZBSRQXUJF-ZSCHJXSPSA-N
XLogP6.48
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.80
LogP ≤ 56.48
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;hexyl(trimethyl)azanium
CID 175204598
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
CID 87083291
[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate
CID 176901225
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-aminopentacosanoic acid
CID 158815459
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium (CID 175207333) is (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium?
The InChIKey is ZMSKRZBSRQXUJF-ZSCHJXSPSA-N. The full InChI is InChI=1S/C21H46N.C6H14N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;7-4-2-1-3-5(8)6(9)10/h5-21H2,1-4H3;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;trimethyl(octadecyl)azanium?
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium has a molecular weight of 458.80 g/mol, XLogP of 6.48, 22 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;trimethyl(octadecyl)azanium is sourced from PubChem (CID 175207333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).