1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one

C43H84N4O22 — CID 174267162

IUPAC1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cc(COCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nn1
InChIInChI=1S/C43H84N4O22/c1-34(50)27-47-28-35(44-45-47)33-69-26-25-68-24-23-67-19-16-63-13-10-60-7-4-2-3-6-59-9-12-62-15-18-65-21-22-66-20-17-64-14-11-61-8-5-46(29-36(51)40(55)42(57)38(53)31-48)30-37(52)41(56)43(58)39(54)32-49/h28,36-43,48-49,51-58H,2-27,29-33H2,1H3/t36-,37-,38+,39+,40+,41+,42+,43+/m0/s1
InChIKeyJOWHVGWEEJQDNA-ZEPHDMFSSA-N
MW1009.15 g/mol
LogP-5.11
Rot. Bonds52

About 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one

1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one (PubChem CID 174267162) has the molecular formula C43H84N4O22 and a molecular weight of 1009.15 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one
PubChem CID174267162
Molecular FormulaC43H84N4O22
Molecular Weight1009.15 g/mol
Exact Mass1008.56
IUPAC Name1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cc(COCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nn1
InChIInChI=1S/C43H84N4O22/c1-34(50)27-47-28-35(44-45-47)33-69-26-25-68-24-23-67-19-16-63-13-10-60-7-4-2-3-6-59-9-12-62-15-18-65-21-22-66-20-17-64-14-11-61-8-5-46(29-36(51)40(55)42(57)38(53)31-48)30-37(52)41(56)43(58)39(54)32-49/h28,36-43,48-49,51-58H,2-27,29-33H2,1H3/t36-,37-,38+,39+,40+,41+,42+,43+/m0/s1
InChIKeyJOWHVGWEEJQDNA-ZEPHDMFSSA-N
XLogP-5.11
TPSA354.85 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.15
LogP ≤ 5-5.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one?
The IUPAC name of 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one (CID 174267162) is 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one is CC(=O)Cn1cc(COCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nn1.
What is the InChIKey of 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one?
The InChIKey is JOWHVGWEEJQDNA-ZEPHDMFSSA-N. The full InChI is InChI=1S/C43H84N4O22/c1-34(50)27-47-28-35(44-45-47)33-69-26-25-68-24-23-67-19-16-63-13-10-60-7-4-2-3-6-59-9-12-62-15-18-65-21-22-66-20-17-64-14-11-61-8-5-46(29-36(51)40(55)42(57)38(53)31-48)30-37(52)41(56)43(58)39(54)32-49/h28,36-43,48-49,51-58H,2-27,29-33H2,1H3/t36-,37-,38+,39+,40+,41+,42+,43+/m0/s1.
What are the key properties of 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one?
1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one has a molecular weight of 1009.15 g/mol, XLogP of -5.11, 52 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one is sourced from PubChem (CID 174267162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).