3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C42H72N10O18 — CID 102195597

IUPAC3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCn1cc(CN(Cc2cn(CCOCCOCCOCCOCCC(=O)O)nn2)Cc2cn(CCOCCOCCOCCOCCC(=O)O)nn2)nn1
InChIInChI=1S/C42H72N10O18/c53-40(54)1-7-59-13-19-65-25-28-68-22-16-62-10-4-50-34-37(43-46-50)31-49(32-38-35-51(47-44-38)5-11-63-17-23-69-29-26-66-20-14-60-8-2-41(55)56)33-39-36-52(48-45-39)6-12-64-18-24-70-30-27-67-21-15-61-9-3-42(57)58/h34-36H,1-33H2,(H,53,54)(H,55,56)(H,57,58)
InChIKeyZRSXQNBPERDTBR-UHFFFAOYSA-N
MW1005.09 g/mol
LogP-0.71
Rot. Bonds51

About 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 102195597) has the molecular formula C42H72N10O18 and a molecular weight of 1005.09 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID102195597
Molecular FormulaC42H72N10O18
Molecular Weight1005.09 g/mol
Exact Mass1004.50
IUPAC Name3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCn1cc(CN(Cc2cn(CCOCCOCCOCCOCCC(=O)O)nn2)Cc2cn(CCOCCOCCOCCOCCC(=O)O)nn2)nn1
InChIInChI=1S/C42H72N10O18/c53-40(54)1-7-59-13-19-65-25-28-68-22-16-62-10-4-50-34-37(43-46-50)31-49(32-38-35-51(47-44-38)5-11-63-17-23-69-29-26-66-20-14-60-8-2-41(55)56)33-39-36-52(48-45-39)6-12-64-18-24-70-30-27-67-21-15-61-9-3-42(57)58/h34-36H,1-33H2,(H,53,54)(H,55,56)(H,57,58)
InChIKeyZRSXQNBPERDTBR-UHFFFAOYSA-N
XLogP-0.71
TPSA318.03 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds51
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.09
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
CID 102046479
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
[7-[2-[2-[2-[6-[[6-[[6-[bis[3-oxo-6-[2-[2-[2-[3-oxo-7-(triethylazaniumyl)heptoxy]ethoxy]ethoxy]ethoxy]hexyl]amino]-3-oxohexyl]-[[1-[2-[2-[2-[2-[2-[2-[2-[5-[4-(carboxymethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]-4-oxohexyl]-[3-oxo-6-[2-[2-[2-[3-oxo-7-(triethylazaniumyl)heptoxy]ethoxy]ethoxy]ethoxy]hexyl]amino]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]-triethylazanium;[7-[2-[2-[2-[6-[[1-[2-[2-[2-[2-[2-[2-[2-[5-[4-(carboxymethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-[3-oxo-6-[2-[2-[2-[3-oxo-7-(triethylazaniumyl)heptoxy]ethoxy]ethoxy]ethoxy]hexyl]amino]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]-triethylazanium;hexahydroxide
CID 161145134
N-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethyl]acetamide
CID 156664422
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 161238580
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 102195597) is 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCn1cc(CN(Cc2cn(CCOCCOCCOCCOCCC(=O)O)nn2)Cc2cn(CCOCCOCCOCCOCCC(=O)O)nn2)nn1.
What is the InChIKey of 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is ZRSXQNBPERDTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N10O18/c53-40(54)1-7-59-13-19-65-25-28-68-22-16-62-10-4-50-34-37(43-46-50)31-49(32-38-35-51(47-44-38)5-11-63-17-23-69-29-26-66-20-14-60-8-2-41(55)56)33-39-36-52(48-45-39)6-12-64-18-24-70-30-27-67-21-15-61-9-3-42(57)58/h34-36H,1-33H2,(H,53,54)(H,55,56)(H,57,58).
What are the key properties of 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1005.09 g/mol, XLogP of -0.71, 51 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 102195597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).