dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal

C49H94N4O6 — CID 54187163

IUPACdodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal
SMILESCC(=O)CC(C)N1CCN(C(C)CC=O)CC1.CCCCCCCCCCCCOC(=O)CCN1CC(C)N(CCC(=O)OCCCCCCCCCCCC)CC1C
InChIInChI=1S/C36H70N2O4.C13H24N2O2/c1-5-7-9-11-13-15-17-19-21-23-29-41-35(39)25-27-37-31-34(4)38(32-33(37)3)28-26-36(40)42-30-24-22-20-18-16-14-12-10-8-6-2;1-11(4-9-16)14-5-7-15(8-6-14)12(2)10-13(3)17/h33-34H,5-32H2,1-4H3;9,11-12H,4-8,10H2,1-3H3
InChIKeyPFWJNBGVRPPMNH-UHFFFAOYSA-N
MW835.31 g/mol
LogP10.04
Rot. Bonds34

About dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal

dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal (PubChem CID 54187163) has the molecular formula C49H94N4O6 and a molecular weight of 835.31 g/mol. Its IUPAC name is dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal.

Molecular Properties

Compound Namedodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal
PubChem CID54187163
Molecular FormulaC49H94N4O6
Molecular Weight835.31 g/mol
Exact Mass834.72
IUPAC Namedodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal
SMILESCC(=O)CC(C)N1CCN(C(C)CC=O)CC1.CCCCCCCCCCCCOC(=O)CCN1CC(C)N(CCC(=O)OCCCCCCCCCCCC)CC1C
InChIInChI=1S/C36H70N2O4.C13H24N2O2/c1-5-7-9-11-13-15-17-19-21-23-29-41-35(39)25-27-37-31-34(4)38(32-33(37)3)28-26-36(40)42-30-24-22-20-18-16-14-12-10-8-6-2;1-11(4-9-16)14-5-7-15(8-6-14)12(2)10-13(3)17/h33-34H,5-32H2,1-4H3;9,11-12H,4-8,10H2,1-3H3
InChIKeyPFWJNBGVRPPMNH-UHFFFAOYSA-N
XLogP10.04
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.31
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal?
The IUPAC name of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal (CID 54187163) is dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal.
What is the SMILES notation for dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal?
The canonical SMILES for dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal is CC(=O)CC(C)N1CCN(C(C)CC=O)CC1.CCCCCCCCCCCCOC(=O)CCN1CC(C)N(CCC(=O)OCCCCCCCCCCCC)CC1C.
What is the InChIKey of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal?
The InChIKey is PFWJNBGVRPPMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O4.C13H24N2O2/c1-5-7-9-11-13-15-17-19-21-23-29-41-35(39)25-27-37-31-34(4)38(32-33(37)3)28-26-36(40)42-30-24-22-20-18-16-14-12-10-8-6-2;1-11(4-9-16)14-5-7-15(8-6-14)12(2)10-13(3)17/h33-34H,5-32H2,1-4H3;9,11-12H,4-8,10H2,1-3H3.
What are the key properties of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal?
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal has a molecular weight of 835.31 g/mol, XLogP of 10.04, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal is sourced from PubChem (CID 54187163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).