10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)

C82H152N4O6 — CID 71587460

IUPAC10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC
InChIInChI=1S/C36H64O4.2C23H44N2O/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*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*8-9,11-12H,4-7,10,13-22H2,1-3H3,(H,24,26)/b;2*9-8-,12-11-
InChIKeyMQNQIUBNXWEKEM-UWGQPTJQSA-N
MW1290.14 g/mol
LogP22.88
Rot. Bonds63

About 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)

10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide) (PubChem CID 71587460) has the molecular formula C82H152N4O6 and a molecular weight of 1290.14 g/mol. Its IUPAC name is 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide).

Molecular Properties

Compound Name10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)
PubChem CID71587460
Molecular FormulaC82H152N4O6
Molecular Weight1290.14 g/mol
Exact Mass1289.17
IUPAC Name10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC
InChIInChI=1S/C36H64O4.2C23H44N2O/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*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*8-9,11-12H,4-7,10,13-22H2,1-3H3,(H,24,26)/b;2*9-8-,12-11-
InChIKeyMQNQIUBNXWEKEM-UWGQPTJQSA-N
XLogP22.88
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.14
LogP ≤ 522.88
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'}

Analyze 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide) with MolForge

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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((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)?
The IUPAC name of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide) (CID 71587460) is 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide).
What is the SMILES notation for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)?
The canonical SMILES for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.
What is the InChIKey of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)?
The InChIKey is MQNQIUBNXWEKEM-UWGQPTJQSA-N. The full InChI is InChI=1S/C36H64O4.2C23H44N2O/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*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*8-9,11-12H,4-7,10,13-22H2,1-3H3,(H,24,26)/b;2*9-8-,12-11-.
What are the key properties of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide)?
10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide) has a molecular weight of 1290.14 g/mol, XLogP of 22.88, 63 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((9Z,12Z)-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide) is sourced from PubChem (CID 71587460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).