6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid

C50H100N8O8 — CID 91389023

IUPAC6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCC(CNCCCCC(NC[C@H](CCCCCCCCCCCCCC)OCCOCCOCCN=[N+]=[N-])C(=O)O)OCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C50H100N8O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47(65-43-41-63-39-37-61-35-33-55-57-51)45-53-32-28-27-31-49(50(59)60)54-46-48(66-44-42-64-40-38-62-36-34-56-58-52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-49,53-54H,3-46H2,1-2H3,(H,59,60)/t47?,48-,49?/m0/s1
InChIKeyQSNGGOKSMBGKIH-AQOSWLGISA-N
MW941.40 g/mol
LogP12.43
Rot. Bonds57

About 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid

6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid (PubChem CID 91389023) has the molecular formula C50H100N8O8 and a molecular weight of 941.40 g/mol. Its IUPAC name is 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid
PubChem CID91389023
Molecular FormulaC50H100N8O8
Molecular Weight941.40 g/mol
Exact Mass940.77
IUPAC Name6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCC(CNCCCCC(NC[C@H](CCCCCCCCCCCCCC)OCCOCCOCCN=[N+]=[N-])C(=O)O)OCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C50H100N8O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47(65-43-41-63-39-37-61-35-33-55-57-51)45-53-32-28-27-31-49(50(59)60)54-46-48(66-44-42-64-40-38-62-36-34-56-58-52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-49,53-54H,3-46H2,1-2H3,(H,59,60)/t47?,48-,49?/m0/s1
InChIKeyQSNGGOKSMBGKIH-AQOSWLGISA-N
XLogP12.43
TPSA214.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds57
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.40
LogP ≤ 512.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylamino)octanoic acid
CID 66190006
2-(2-ethoxyicosylamino)butanoic acid
CID 88683624
(2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 118070907
(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 171735638
2-(propylamino)tetradecanoic acid
CID 54527307
2-(pentylamino)octanoic acid
CID 129188286
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(2-azidoethylamino)pentanoic acid
CID 66191397
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
CID 176888922
2-(dodecylamino)hexanoic acid
CID 139637216
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid?
The IUPAC name of 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid (CID 91389023) is 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid.
What is the SMILES notation for 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid?
The canonical SMILES for 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid is CCCCCCCCCCCCCCC(CNCCCCC(NC[C@H](CCCCCCCCCCCCCC)OCCOCCOCCN=[N+]=[N-])C(=O)O)OCCOCCOCCN=[N+]=[N-].
What is the InChIKey of 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid?
The InChIKey is QSNGGOKSMBGKIH-AQOSWLGISA-N. The full InChI is InChI=1S/C50H100N8O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47(65-43-41-63-39-37-61-35-33-55-57-51)45-53-32-28-27-31-49(50(59)60)54-46-48(66-44-42-64-40-38-62-36-34-56-58-52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-49,53-54H,3-46H2,1-2H3,(H,59,60)/t47?,48-,49?/m0/s1.
What are the key properties of 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid?
6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid has a molecular weight of 941.40 g/mol, XLogP of 12.43, 57 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid is sourced from PubChem (CID 91389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).