benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate

C25H30N6O8 — CID 88889097

IUPACbenzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate
SMILESCC(CCOC(=O)On1nnc2ccccc21)OCCC(C)(C)OCCOC(=O)On1nnc2ccccc21
InChIInChI=1S/C25H30N6O8/c1-18(12-14-35-23(32)38-30-21-10-6-4-8-19(21)26-28-30)34-15-13-25(2,3)37-17-16-36-24(33)39-31-22-11-7-5-9-20(22)27-29-31/h4-11,18H,12-17H2,1-3H3
InChIKeyYWFAUKFIRNNJIJ-UHFFFAOYSA-N
MW542.55 g/mol
LogP2.99
Rot. Bonds13

About benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate

benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate (PubChem CID 88889097) has the molecular formula C25H30N6O8 and a molecular weight of 542.55 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate
PubChem CID88889097
Molecular FormulaC25H30N6O8
Molecular Weight542.55 g/mol
Exact Mass542.21
IUPAC Namebenzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate
SMILESCC(CCOC(=O)On1nnc2ccccc21)OCCC(C)(C)OCCOC(=O)On1nnc2ccccc21
InChIInChI=1S/C25H30N6O8/c1-18(12-14-35-23(32)38-30-21-10-6-4-8-19(21)26-28-30)34-15-13-25(2,3)37-17-16-36-24(33)39-31-22-11-7-5-9-20(22)27-29-31/h4-11,18H,12-17H2,1-3H3
InChIKeyYWFAUKFIRNNJIJ-UHFFFAOYSA-N
XLogP2.99
TPSA150.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate?
The IUPAC name of benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate (CID 88889097) is benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate.
What is the SMILES notation for benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate?
The canonical SMILES for benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate is CC(CCOC(=O)On1nnc2ccccc21)OCCC(C)(C)OCCOC(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate?
The InChIKey is YWFAUKFIRNNJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O8/c1-18(12-14-35-23(32)38-30-21-10-6-4-8-19(21)26-28-30)34-15-13-25(2,3)37-17-16-36-24(33)39-31-22-11-7-5-9-20(22)27-29-31/h4-11,18H,12-17H2,1-3H3.
What are the key properties of benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate?
benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate has a molecular weight of 542.55 g/mol, XLogP of 2.99, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate is sourced from PubChem (CID 88889097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).