(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium

C27H59N3O2 — CID 162716509

IUPAC(2S)-2,6-diaminohexanoate;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;/p-1/t;5-/m.0/s1
InChIKeyZMSKRZBSRQXUJF-ZSCHJXSPSA-M
MW457.79 g/mol
LogP5.15
Rot. Bonds22

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

(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium (PubChem CID 162716509) has the molecular formula C27H59N3O2 and a molecular weight of 457.79 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
PubChem CID162716509
Molecular FormulaC27H59N3O2
Molecular Weight457.79 g/mol
Exact Mass457.46
IUPAC Name(2S)-2,6-diaminohexanoate;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;/p-1/t;5-/m.0/s1
InChIKeyZMSKRZBSRQXUJF-ZSCHJXSPSA-M
XLogP5.15
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate
CID 176901225
(2S)-2,6-diaminohexanoic acid;hexyl(trimethyl)azanium
CID 175204598
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
CID 175207333
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
lithium (2S)-2,6-diaminohexanoate
CID 87930747
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
trimethyl(undecyl)azanium acetate
CID 174998472
lithium 2-aminohexanoate
CID 162134290

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium?
The IUPAC name of (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium (CID 162716509) is (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium.
What is the SMILES notation for (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium?
The canonical SMILES for (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium?
The InChIKey is ZMSKRZBSRQXUJF-ZSCHJXSPSA-M. 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;/p-1/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium?
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium has a molecular weight of 457.79 g/mol, XLogP of 5.15, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium is sourced from PubChem (CID 162716509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).