2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine

C58H106N4O2 — CID 176570723

IUPAC2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine
SMILESCCCCCCCC(CCCCCCC)OC(CCCCCCCN(CCCCCCCC(OCCC(CCCC)CCCC)=C1CCC1)CCCNc1ncccc1N)=C1CCC1
InChIInChI=1S/C58H106N4O2/c1-5-9-13-17-23-39-54(40-24-18-14-10-6-2)64-57(53-37-30-38-53)43-26-20-16-22-28-48-62(49-32-46-61-58-55(59)41-31-45-60-58)47-27-21-15-19-25-42-56(52-35-29-36-52)63-50-44-51(33-11-7-3)34-12-8-4/h31,41,45,51,54H,5-30,32-40,42-44,46-50,59H2,1-4H3,(H,60,61)
InChIKeyPLOJDEXNBFPFKE-UHFFFAOYSA-N
MW891.51 g/mol
LogP17.83
Rot. Bonds45

About 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine

2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine (PubChem CID 176570723) has the molecular formula C58H106N4O2 and a molecular weight of 891.51 g/mol. Its IUPAC name is 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine
PubChem CID176570723
Molecular FormulaC58H106N4O2
Molecular Weight891.51 g/mol
Exact Mass890.83
IUPAC Name2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine
SMILESCCCCCCCC(CCCCCCC)OC(CCCCCCCN(CCCCCCCC(OCCC(CCCC)CCCC)=C1CCC1)CCCNc1ncccc1N)=C1CCC1
InChIInChI=1S/C58H106N4O2/c1-5-9-13-17-23-39-54(40-24-18-14-10-6-2)64-57(53-37-30-38-53)43-26-20-16-22-28-48-62(49-32-46-61-58-55(59)41-31-45-60-58)47-27-21-15-19-25-42-56(52-35-29-36-52)63-50-44-51(33-11-7-3)34-12-8-4/h31,41,45,51,54H,5-30,32-40,42-44,46-50,59H2,1-4H3,(H,60,61)
InChIKeyPLOJDEXNBFPFKE-UHFFFAOYSA-N
XLogP17.83
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.51
LogP ≤ 517.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine?
The IUPAC name of 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine (CID 176570723) is 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine.
What is the SMILES notation for 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine?
The canonical SMILES for 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine is CCCCCCCC(CCCCCCC)OC(CCCCCCCN(CCCCCCCC(OCCC(CCCC)CCCC)=C1CCC1)CCCNc1ncccc1N)=C1CCC1.
What is the InChIKey of 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine?
The InChIKey is PLOJDEXNBFPFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H106N4O2/c1-5-9-13-17-23-39-54(40-24-18-14-10-6-2)64-57(53-37-30-38-53)43-26-20-16-22-28-48-62(49-32-46-61-58-55(59)41-31-45-60-58)47-27-21-15-19-25-42-56(52-35-29-36-52)63-50-44-51(33-11-7-3)34-12-8-4/h31,41,45,51,54H,5-30,32-40,42-44,46-50,59H2,1-4H3,(H,60,61).
What are the key properties of 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine?
2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine has a molecular weight of 891.51 g/mol, XLogP of 17.83, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine is sourced from PubChem (CID 176570723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).