ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane

C63H120N2O9 — CID 161292256

IUPACethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane
SMILESCCC.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.NCCN.O=C1C=CC(=O)O1
InChIInChI=1S/3C18H34O2.C4H2O3.C3H8.C2H8N2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3-1-2-4(6)7-3;1-3-2;3-1-2-4/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-2H;3H2,1-2H3;1-4H2
InChIKeyVGMWZXNSERZCGF-UHFFFAOYSA-N
MW1049.66 g/mol
LogP18.27
Rot. Bonds46

About ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane

ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane (PubChem CID 161292256) has the molecular formula C63H120N2O9 and a molecular weight of 1049.66 g/mol. Its IUPAC name is ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane.

Molecular Properties

Compound Nameethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane
PubChem CID161292256
Molecular FormulaC63H120N2O9
Molecular Weight1049.66 g/mol
Exact Mass1048.90
IUPAC Nameethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane
SMILESCCC.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.NCCN.O=C1C=CC(=O)O1
InChIInChI=1S/3C18H34O2.C4H2O3.C3H8.C2H8N2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3-1-2-4(6)7-3;1-3-2;3-1-2-4/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-2H;3H2,1-2H3;1-4H2
InChIKeyVGMWZXNSERZCGF-UHFFFAOYSA-N
XLogP18.27
TPSA207.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.66
LogP ≤ 518.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
(E)-icos-11-enoic acid;hydrate
CID 163207099
bis((Z)-octadec-9-enoic acid);hydrate
CID 172796768
tris(2-aminoethanol);(Z)-octadec-9-enoic acid
CID 158956613
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane?
The IUPAC name of ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane (CID 161292256) is ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane.
What is the SMILES notation for ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane?
The canonical SMILES for ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane is CCC.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.NCCN.O=C1C=CC(=O)O1.
What is the InChIKey of ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane?
The InChIKey is VGMWZXNSERZCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H34O2.C4H2O3.C3H8.C2H8N2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3-1-2-4(6)7-3;1-3-2;3-1-2-4/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-2H;3H2,1-2H3;1-4H2.
What are the key properties of ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane?
ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane has a molecular weight of 1049.66 g/mol, XLogP of 18.27, 46 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane is sourced from PubChem (CID 161292256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).