1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde

C30H53N5O9 — CID 170719103

IUPAC1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde
SMILESCCCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCCCn2cc(C=O)cn2)nn1
InChIInChI=1S/C30H53N5O9/c1-2-3-9-37-11-13-39-15-17-41-19-21-43-23-24-44-22-20-42-18-16-40-14-12-38-10-8-35-27-30(32-33-35)6-4-5-7-34-26-29(28-36)25-31-34/h25-28H,2-24H2,1H3
InChIKeyLCJASSSISWBHJE-UHFFFAOYSA-N
MW627.78 g/mol
LogP2.24
Rot. Bonds33

About 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde

1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde (PubChem CID 170719103) has the molecular formula C30H53N5O9 and a molecular weight of 627.78 g/mol. Its IUPAC name is 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde
PubChem CID170719103
Molecular FormulaC30H53N5O9
Molecular Weight627.78 g/mol
Exact Mass627.38
IUPAC Name1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde
SMILESCCCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCCCn2cc(C=O)cn2)nn1
InChIInChI=1S/C30H53N5O9/c1-2-3-9-37-11-13-39-15-17-41-19-21-43-23-24-44-22-20-42-18-16-40-14-12-38-10-8-35-27-30(32-33-35)6-4-5-7-34-26-29(28-36)25-31-34/h25-28H,2-24H2,1H3
InChIKeyLCJASSSISWBHJE-UHFFFAOYSA-N
XLogP2.24
TPSA139.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-ethoxyethoxy)ethyl]-4-pentyltriazole
CID 167478835
1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
CID 101441562
4-butyl-1-[4-(2-iodoethoxy)butyl]triazole
CID 177149820
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
1-(2-methoxyethyl)-4-(4-propoxybutyl)triazole
CID 146355749
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253
3-[1-[3-(2-methoxyethoxy)propyl]triazol-4-yl]propan-1-ol
CID 103412240
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde (CID 170719103) is 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde is CCCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCCCn2cc(C=O)cn2)nn1.
What is the InChIKey of 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde?
The InChIKey is LCJASSSISWBHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O9/c1-2-3-9-37-11-13-39-15-17-41-19-21-43-23-24-44-22-20-42-18-16-40-14-12-38-10-8-35-27-30(32-33-35)6-4-5-7-34-26-29(28-36)25-31-34/h25-28H,2-24H2,1H3.
What are the key properties of 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde?
1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde has a molecular weight of 627.78 g/mol, XLogP of 2.24, 33 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 170719103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).