bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine

C81H161NO4 — CID 135344056

IUPACbis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCOC1CCC(C(N)C2CCC(OCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C81H161NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-51-57-71-83-73-59-53-47-41-35-37-43-49-55-61-75-85-79-67-63-77(64-68-79)81(82)78-65-69-80(70-66-78)86-76-62-56-50-44-38-36-42-48-54-60-74-84-72-58-52-46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h77-81H,3-76,82H2,1-2H3
InChIKeyCZQZWQOBEXYFLU-UHFFFAOYSA-N
MW1213.18 g/mol
LogP26.94
Rot. Bonds72

About bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine

bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine (PubChem CID 135344056) has the molecular formula C81H161NO4 and a molecular weight of 1213.18 g/mol. Its IUPAC name is bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine.

Molecular Properties

Compound Namebis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine
PubChem CID135344056
Molecular FormulaC81H161NO4
Molecular Weight1213.18 g/mol
Exact Mass1212.24
IUPAC Namebis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCOC1CCC(C(N)C2CCC(OCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C81H161NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-51-57-71-83-73-59-53-47-41-35-37-43-49-55-61-75-85-79-67-63-77(64-68-79)81(82)78-65-69-80(70-66-78)86-76-62-56-50-44-38-36-42-48-54-60-74-84-72-58-52-46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h77-81H,3-76,82H2,1-2H3
InChIKeyCZQZWQOBEXYFLU-UHFFFAOYSA-N
XLogP26.94
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds72
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.18
LogP ≤ 526.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(12-docosoxydodecoxy)cyclohexyl]methanamine?
The IUPAC name of bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine (CID 135344056) is bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine.
What is the SMILES notation for bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine?
The canonical SMILES for bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine is CCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCOC1CCC(C(N)C2CCC(OCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCC)CC2)CC1.
What is the InChIKey of bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine?
The InChIKey is CZQZWQOBEXYFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H161NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-51-57-71-83-73-59-53-47-41-35-37-43-49-55-61-75-85-79-67-63-77(64-68-79)81(82)78-65-69-80(70-66-78)86-76-62-56-50-44-38-36-42-48-54-60-74-84-72-58-52-46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h77-81H,3-76,82H2,1-2H3.
What are the key properties of bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine?
bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine has a molecular weight of 1213.18 g/mol, XLogP of 26.94, 72 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(12-docosoxydodecoxy)cyclohexyl]methanamine is sourced from PubChem (CID 135344056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).