(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)

C46H86N2O6 — CID 175694524

IUPAC(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)
SMILESCCCCCCCCCCCCCCCCCC#CC(=O)O.CCCCCCCCCCCCCCCCCC#CC(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/2C20H36O2.C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-4-2-1-3-5(8)6(9)10/h2*2-17H2,1H3,(H,21,22);5H,1-4,7-8H2,(H,9,10)/t;;5-/m..0/s1
InChIKeyVWPABWMLIHOBRB-BYOYUIHVSA-N
MW763.20 g/mol
LogP12.20
Rot. Bonds35

About (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)

(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid) (PubChem CID 175694524) has the molecular formula C46H86N2O6 and a molecular weight of 763.20 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid).

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)
PubChem CID175694524
Molecular FormulaC46H86N2O6
Molecular Weight763.20 g/mol
Exact Mass762.65
IUPAC Name(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)
SMILESCCCCCCCCCCCCCCCCCC#CC(=O)O.CCCCCCCCCCCCCCCCCC#CC(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/2C20H36O2.C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-4-2-1-3-5(8)6(9)10/h2*2-17H2,1H3,(H,21,22);5H,1-4,7-8H2,(H,9,10)/t;;5-/m..0/s1
InChIKeyVWPABWMLIHOBRB-BYOYUIHVSA-N
XLogP12.20
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.20
LogP ≤ 512.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2-aminododecanoic acid
CID 10560640
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
heptadec-2-ynoic acid
CID 22600366
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexadecanoic acid;azane
CID 175267671
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid) (CID 175694524) is (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid).
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid) is CCCCCCCCCCCCCCCCCC#CC(=O)O.CCCCCCCCCCCCCCCCCC#CC(=O)O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)?
The InChIKey is VWPABWMLIHOBRB-BYOYUIHVSA-N. The full InChI is InChI=1S/2C20H36O2.C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-4-2-1-3-5(8)6(9)10/h2*2-17H2,1H3,(H,21,22);5H,1-4,7-8H2,(H,9,10)/t;;5-/m..0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)?
(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid) has a molecular weight of 763.20 g/mol, XLogP of 12.20, 35 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid) is sourced from PubChem (CID 175694524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).