20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine

C89H165N5 — CID 123776810

IUPAC20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(NCCCCN1CCCCC1)C(CCCCCCCC=CCC=CCCCCC)C(CCCCCCCC=CCC=CCCCCC)C(CCCCCCCCC=CCC=CCCCCC)NCCCC1CNCN1
InChIInChI=1S/C89H165N5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66-76-88(91-78-68-71-82-94-80-69-63-70-81-94)86(74-64-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)87(75-65-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)89(92-79-72-73-85-83-90-84-93-85)77-67-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,85-93H,5-20,29-32,41-84H2,1-4H3
InChIKeyUGPMMFMSVCJWHY-UHFFFAOYSA-N
MW1305.33 g/mol
LogP26.73
Rot. Bonds72

About 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine

20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine (PubChem CID 123776810) has the molecular formula C89H165N5 and a molecular weight of 1305.33 g/mol. Its IUPAC name is 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine.

Molecular Properties

Compound Name20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine
PubChem CID123776810
Molecular FormulaC89H165N5
Molecular Weight1305.33 g/mol
Exact Mass1304.31
IUPAC Name20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(NCCCCN1CCCCC1)C(CCCCCCCC=CCC=CCCCCC)C(CCCCCCCC=CCC=CCCCCC)C(CCCCCCCCC=CCC=CCCCCC)NCCCC1CNCN1
InChIInChI=1S/C89H165N5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66-76-88(91-78-68-71-82-94-80-69-63-70-81-94)86(74-64-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)87(75-65-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)89(92-79-72-73-85-83-90-84-93-85)77-67-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,85-93H,5-20,29-32,41-84H2,1-4H3
InChIKeyUGPMMFMSVCJWHY-UHFFFAOYSA-N
XLogP26.73
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds72
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.33
LogP ≤ 526.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine?
The IUPAC name of 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine (CID 123776810) is 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine.
What is the SMILES notation for 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine?
The canonical SMILES for 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine is CCCCCC=CCC=CCCCCCCCCC(NCCCCN1CCCCC1)C(CCCCCCCC=CCC=CCCCCC)C(CCCCCCCC=CCC=CCCCCC)C(CCCCCCCCC=CCC=CCCCCC)NCCCC1CNCN1.
What is the InChIKey of 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine?
The InChIKey is UGPMMFMSVCJWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H165N5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66-76-88(91-78-68-71-82-94-80-69-63-70-81-94)86(74-64-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)87(75-65-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)89(92-79-72-73-85-83-90-84-93-85)77-67-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,85-93H,5-20,29-32,41-84H2,1-4H3.
What are the key properties of 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine?
20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine has a molecular weight of 1305.33 g/mol, XLogP of 26.73, 72 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine is sourced from PubChem (CID 123776810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).