decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine

C61H116N4O8 — CID 6441777

IUPACdecanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine
SMILESC(CC1CCNCC1)CC1CCNCC1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.NCCN.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C18H32O2.C13H26N2.C10H18O4.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;11-9(12)7-5-3-1-2-4-6-8-10(13)14;3-1-2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);12-15H,1-11H2;1-8H2,(H,11,12)(H,13,14);1-4H2/b2*7-6-,10-9-;;;
InChIKeyDUZYSNGIDPHVJW-ZHEBOFABSA-N
MW1033.62 g/mol
LogP15.11
Rot. Bonds42

About decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine

decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine (PubChem CID 6441777) has the molecular formula C61H116N4O8 and a molecular weight of 1033.62 g/mol. Its IUPAC name is decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine.

Molecular Properties

Compound Namedecanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine
PubChem CID6441777
Molecular FormulaC61H116N4O8
Molecular Weight1033.62 g/mol
Exact Mass1032.88
IUPAC Namedecanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine
SMILESC(CC1CCNCC1)CC1CCNCC1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.NCCN.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C18H32O2.C13H26N2.C10H18O4.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;11-9(12)7-5-3-1-2-4-6-8-10(13)14;3-1-2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);12-15H,1-11H2;1-8H2,(H,11,12)(H,13,14);1-4H2/b2*7-6-,10-9-;;;
InChIKeyDUZYSNGIDPHVJW-ZHEBOFABSA-N
XLogP15.11
TPSA225.30 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.62
LogP ≤ 515.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine?
The IUPAC name of decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine (CID 6441777) is decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine.
What is the SMILES notation for decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine?
The canonical SMILES for decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine is C(CC1CCNCC1)CC1CCNCC1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.NCCN.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine?
The InChIKey is DUZYSNGIDPHVJW-ZHEBOFABSA-N. The full InChI is InChI=1S/2C18H32O2.C13H26N2.C10H18O4.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;11-9(12)7-5-3-1-2-4-6-8-10(13)14;3-1-2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);12-15H,1-11H2;1-8H2,(H,11,12)(H,13,14);1-4H2/b2*7-6-,10-9-;;;.
What are the key properties of decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine?
decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine has a molecular weight of 1033.62 g/mol, XLogP of 15.11, 42 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;ethane-1,2-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid);4-(3-piperidin-4-ylpropyl)piperidine is sourced from PubChem (CID 6441777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).