[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate

C67H114N6O8 — CID 102114631

IUPAC[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCC(CN=[N+]=[N-])(CN=[N+]=[N-])COC(=O)c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C67H114N6O8/c1-5-9-13-17-21-25-29-33-37-41-49-76-61-47-45-59(53-63(61)78-51-43-39-35-31-27-23-19-15-11-7-3)65(74)80-57-67(55-70-72-68,56-71-73-69)58-81-66(75)60-46-48-62(77-50-42-38-34-30-26-22-18-14-10-6-2)64(54-60)79-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,53-54H,5-44,49-52,55-58H2,1-4H3
InChIKeyNKHKQDSFZHXQBT-UHFFFAOYSA-N
MW1131.68 g/mol
LogP21.51
Rot. Bonds58

About [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate

[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate (PubChem CID 102114631) has the molecular formula C67H114N6O8 and a molecular weight of 1131.68 g/mol. Its IUPAC name is [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate.

Molecular Properties

Compound Name[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate
PubChem CID102114631
Molecular FormulaC67H114N6O8
Molecular Weight1131.68 g/mol
Exact Mass1130.87
IUPAC Name[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCC(CN=[N+]=[N-])(CN=[N+]=[N-])COC(=O)c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C67H114N6O8/c1-5-9-13-17-21-25-29-33-37-41-49-76-61-47-45-59(53-63(61)78-51-43-39-35-31-27-23-19-15-11-7-3)65(74)80-57-67(55-70-72-68,56-71-73-69)58-81-66(75)60-46-48-62(77-50-42-38-34-30-26-22-18-14-10-6-2)64(54-60)79-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,53-54H,5-44,49-52,55-58H2,1-4H3
InChIKeyNKHKQDSFZHXQBT-UHFFFAOYSA-N
XLogP21.51
TPSA187.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.68
LogP ≤ 521.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
CID 102069172
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate
CID 134691712
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate?
The IUPAC name of [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate (CID 102114631) is [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate.
What is the SMILES notation for [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate?
The canonical SMILES for [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)OCC(CN=[N+]=[N-])(CN=[N+]=[N-])COC(=O)c2ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate?
The InChIKey is NKHKQDSFZHXQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H114N6O8/c1-5-9-13-17-21-25-29-33-37-41-49-76-61-47-45-59(53-63(61)78-51-43-39-35-31-27-23-19-15-11-7-3)65(74)80-57-67(55-70-72-68,56-71-73-69)58-81-66(75)60-46-48-62(77-50-42-38-34-30-26-22-18-14-10-6-2)64(54-60)79-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,53-54H,5-44,49-52,55-58H2,1-4H3.
What are the key properties of [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate?
[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate has a molecular weight of 1131.68 g/mol, XLogP of 21.51, 58 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate is sourced from PubChem (CID 102114631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).