bis(4-docosoxycyclohexyl)methanamine

C57H113NO2 — CID 135344057

IUPACbis(4-docosoxycyclohexyl)methanamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOC1CCC(C(N)C2CCC(OCCCCCCCCCCCCCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C57H113NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51-59-55-47-43-53(44-48-55)57(58)54-45-49-56(50-46-54)60-52-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-57H,3-52,58H2,1-2H3
InChIKeyJSGPCQZHNVDGRK-UHFFFAOYSA-N
MW844.54 g/mol
LogP19.11
Rot. Bonds46

About bis(4-docosoxycyclohexyl)methanamine

bis(4-docosoxycyclohexyl)methanamine (PubChem CID 135344057) has the molecular formula C57H113NO2 and a molecular weight of 844.54 g/mol. Its IUPAC name is bis(4-docosoxycyclohexyl)methanamine.

Molecular Properties

Compound Namebis(4-docosoxycyclohexyl)methanamine
PubChem CID135344057
Molecular FormulaC57H113NO2
Molecular Weight844.54 g/mol
Exact Mass843.88
IUPAC Namebis(4-docosoxycyclohexyl)methanamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOC1CCC(C(N)C2CCC(OCCCCCCCCCCCCCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C57H113NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51-59-55-47-43-53(44-48-55)57(58)54-45-49-56(50-46-54)60-52-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-57H,3-52,58H2,1-2H3
InChIKeyJSGPCQZHNVDGRK-UHFFFAOYSA-N
XLogP19.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.54
LogP ≤ 519.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-docosoxycyclohexyl)methanamine?
The IUPAC name of bis(4-docosoxycyclohexyl)methanamine (CID 135344057) is bis(4-docosoxycyclohexyl)methanamine.
What is the SMILES notation for bis(4-docosoxycyclohexyl)methanamine?
The canonical SMILES for bis(4-docosoxycyclohexyl)methanamine is CCCCCCCCCCCCCCCCCCCCCCOC1CCC(C(N)C2CCC(OCCCCCCCCCCCCCCCCCCCCCC)CC2)CC1.
What is the InChIKey of bis(4-docosoxycyclohexyl)methanamine?
The InChIKey is JSGPCQZHNVDGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51-59-55-47-43-53(44-48-55)57(58)54-45-49-56(50-46-54)60-52-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-57H,3-52,58H2,1-2H3.
What are the key properties of bis(4-docosoxycyclohexyl)methanamine?
bis(4-docosoxycyclohexyl)methanamine has a molecular weight of 844.54 g/mol, XLogP of 19.11, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-docosoxycyclohexyl)methanamine is sourced from PubChem (CID 135344057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).