10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)

C90H176N4O6 — CID 71587570

IUPAC10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C36H64O4.2C27H56N2O/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*4-26H2,1-3H3,(H,28,30)
InChIKeyJQPIITCRHFFSHP-UHFFFAOYSA-N
MW1410.42 g/mol
LogP26.90
Rot. Bonds75

About 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)

10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide) (PubChem CID 71587570) has the molecular formula C90H176N4O6 and a molecular weight of 1410.42 g/mol. Its IUPAC name is 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide).

Molecular Properties

Compound Name10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)
PubChem CID71587570
Molecular FormulaC90H176N4O6
Molecular Weight1410.42 g/mol
Exact Mass1409.36
IUPAC Name10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C36H64O4.2C27H56N2O/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*4-26H2,1-3H3,(H,28,30)
InChIKeyJQPIITCRHFFSHP-UHFFFAOYSA-N
XLogP26.90
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds75
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.42
LogP ≤ 526.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)?
The IUPAC name of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide) (CID 71587570) is 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide).
What is the SMILES notation for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)?
The canonical SMILES for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide) is CCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.
What is the InChIKey of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)?
The InChIKey is JQPIITCRHFFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O4.2C27H56N2O/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*4-26H2,1-3H3,(H,28,30).
What are the key properties of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide)?
10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide) has a molecular weight of 1410.42 g/mol, XLogP of 26.90, 75 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N-[3-(dimethylamino)propyl]docosanamide) is sourced from PubChem (CID 71587570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).