(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate

C47H104N4O3 — CID 176901225

IUPAC(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate
SMILESCC(C)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/2C19H42N.C6H14N2O2.C3H7O/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-4-2-1-3-5(8)6(9)10;1-3(2)4/h2*5-19H2,1-4H3;5H,1-4,7-8H2,(H,9,10);3H,1-2H3/q2*+1;;-1/p-1/t;;5-;/m..0./s1
InChIKeyJQUSWOZCFOWWOZ-BAHCQAMFSA-M
MW773.37 g/mol
LogP10.30
Rot. Bonds35

About (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate

(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate (PubChem CID 176901225) has the molecular formula C47H104N4O3 and a molecular weight of 773.37 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate
PubChem CID176901225
Molecular FormulaC47H104N4O3
Molecular Weight773.37 g/mol
Exact Mass772.81
IUPAC Name(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate
SMILESCC(C)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/2C19H42N.C6H14N2O2.C3H7O/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-4-2-1-3-5(8)6(9)10;1-3(2)4/h2*5-19H2,1-4H3;5H,1-4,7-8H2,(H,9,10);3H,1-2H3/q2*+1;;-1/p-1/t;;5-;/m..0./s1
InChIKeyJQUSWOZCFOWWOZ-BAHCQAMFSA-M
XLogP10.30
TPSA115.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.37
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;trimethyl(octadecyl)azanium
CID 162716509
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
(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
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
(5R)-1,5-diamino-7-methyltridecan-6-one
CID 129100220

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate?
The IUPAC name of (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate (CID 176901225) is (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate.
What is the SMILES notation for (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate?
The canonical SMILES for (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate is CC(C)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.NCCCC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate?
The InChIKey is JQUSWOZCFOWWOZ-BAHCQAMFSA-M. The full InChI is InChI=1S/2C19H42N.C6H14N2O2.C3H7O/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-4-2-1-3-5(8)6(9)10;1-3(2)4/h2*5-19H2,1-4H3;5H,1-4,7-8H2,(H,9,10);3H,1-2H3/q2*+1;;-1/p-1/t;;5-;/m..0./s1.
What are the key properties of (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate?
(2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate has a molecular weight of 773.37 g/mol, XLogP of 10.30, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoate;bis(hexadecyl(trimethyl)azanium);propan-2-olate is sourced from PubChem (CID 176901225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).