11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid

C42H80N4O3 — CID 86022804

IUPAC11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
SMILESCCCCCC1CC=C(CCCCCCCCC(=O)NCCNCCNCCN)C(CC=CCCCCCCCC(=O)O)C1CCCCC
InChIInChI=1S/C42H80N4O3/c1-3-5-17-23-37-29-30-38(24-19-13-11-12-15-21-27-41(47)46-36-35-45-34-33-44-32-31-43)40(39(37)25-18-6-4-2)26-20-14-9-7-8-10-16-22-28-42(48)49/h14,20,30,37,39-40,44-45H,3-13,15-19,21-29,31-36,43H2,1-2H3,(H,46,47)(H,48,49)
InChIKeyHOIFCNTYWGLPRI-UHFFFAOYSA-N
MW689.13 g/mol
LogP9.46
Rot. Bonds35

About 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid

11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid (PubChem CID 86022804) has the molecular formula C42H80N4O3 and a molecular weight of 689.13 g/mol. Its IUPAC name is 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid.

Molecular Properties

Compound Name11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
PubChem CID86022804
Molecular FormulaC42H80N4O3
Molecular Weight689.13 g/mol
Exact Mass688.62
IUPAC Name11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
SMILESCCCCCC1CC=C(CCCCCCCCC(=O)NCCNCCNCCN)C(CC=CCCCCCCCC(=O)O)C1CCCCC
InChIInChI=1S/C42H80N4O3/c1-3-5-17-23-37-29-30-38(24-19-13-11-12-15-21-27-41(47)46-36-35-45-34-33-44-32-31-43)40(39(37)25-18-6-4-2)26-20-14-9-7-8-10-16-22-28-42(48)49/h14,20,30,37,39-40,44-45H,3-13,15-19,21-29,31-36,43H2,1-2H3,(H,46,47)(H,48,49)
InChIKeyHOIFCNTYWGLPRI-UHFFFAOYSA-N
XLogP9.46
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.13
LogP ≤ 59.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid?
The IUPAC name of 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid (CID 86022804) is 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid.
What is the SMILES notation for 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid?
The canonical SMILES for 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid is CCCCCC1CC=C(CCCCCCCCC(=O)NCCNCCNCCN)C(CC=CCCCCCCCC(=O)O)C1CCCCC.
What is the InChIKey of 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid?
The InChIKey is HOIFCNTYWGLPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N4O3/c1-3-5-17-23-37-29-30-38(24-19-13-11-12-15-21-27-41(47)46-36-35-45-34-33-44-32-31-43)40(39(37)25-18-6-4-2)26-20-14-9-7-8-10-16-22-28-42(48)49/h14,20,30,37,39-40,44-45H,3-13,15-19,21-29,31-36,43H2,1-2H3,(H,46,47)(H,48,49).
What are the key properties of 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid?
11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid has a molecular weight of 689.13 g/mol, XLogP of 9.46, 35 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[9-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid is sourced from PubChem (CID 86022804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).