bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate

C43H64N8O4 — CID 102416878

IUPACbis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate
SMILESO=C(CC(=O)OCCCCCCCCCCCCc1nnn(Cc2ccccc2)n1)OCCCCCCCCCCCCc1nnn(Cc2ccccc2)n1
InChIInChI=1S/C43H64N8O4/c52-42(54-33-25-15-11-7-3-1-5-9-13-23-31-40-44-48-50(46-40)36-38-27-19-17-20-28-38)35-43(53)55-34-26-16-12-8-4-2-6-10-14-24-32-41-45-49-51(47-41)37-39-29-21-18-22-30-39/h17-22,27-30H,1-16,23-26,31-37H2
InChIKeyMUTJXLUIHMJCQP-UHFFFAOYSA-N
MW757.04 g/mol
LogP8.82
Rot. Bonds32

About bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate

bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate (PubChem CID 102416878) has the molecular formula C43H64N8O4 and a molecular weight of 757.04 g/mol. Its IUPAC name is bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate.

Molecular Properties

Compound Namebis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate
PubChem CID102416878
Molecular FormulaC43H64N8O4
Molecular Weight757.04 g/mol
Exact Mass756.51
IUPAC Namebis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate
SMILESO=C(CC(=O)OCCCCCCCCCCCCc1nnn(Cc2ccccc2)n1)OCCCCCCCCCCCCc1nnn(Cc2ccccc2)n1
InChIInChI=1S/C43H64N8O4/c52-42(54-33-25-15-11-7-3-1-5-9-13-23-31-40-44-48-50(46-40)36-38-27-19-17-20-28-38)35-43(53)55-34-26-16-12-8-4-2-6-10-14-24-32-41-45-49-51(47-41)37-39-29-21-18-22-30-39/h17-22,27-30H,1-16,23-26,31-37H2
InChIKeyMUTJXLUIHMJCQP-UHFFFAOYSA-N
XLogP8.82
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole
CID 172619655
8-phenyloctyl carbamate
CID 67180735
2-benzyl-5-(2,2-dimethylpropyl)tetrazole
CID 69033394
2-[(4-ethenylphenyl)methyl]-5-(2-phenylethyl)tetrazole
CID 172619805
(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
CID 101180760
2-amino-1-(2-benzyltetrazol-5-yl)propan-1-one
CID 84794327
(5-benzyltetrazol-2-yl)methanol
CID 13081003
bis(3-phenylpropyl) decanedioate
CID 91710064
4-phenylbutyl butanoate
CID 59678642
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate?
The IUPAC name of bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate (CID 102416878) is bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate.
What is the SMILES notation for bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate?
The canonical SMILES for bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate is O=C(CC(=O)OCCCCCCCCCCCCc1nnn(Cc2ccccc2)n1)OCCCCCCCCCCCCc1nnn(Cc2ccccc2)n1.
What is the InChIKey of bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate?
The InChIKey is MUTJXLUIHMJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N8O4/c52-42(54-33-25-15-11-7-3-1-5-9-13-23-31-40-44-48-50(46-40)36-38-27-19-17-20-28-38)35-43(53)55-34-26-16-12-8-4-2-6-10-14-24-32-41-45-49-51(47-41)37-39-29-21-18-22-30-39/h17-22,27-30H,1-16,23-26,31-37H2.
What are the key properties of bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate?
bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate has a molecular weight of 757.04 g/mol, XLogP of 8.82, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[12-(2-benzyltetrazol-5-yl)dodecyl] propanedioate is sourced from PubChem (CID 102416878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).