ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine

C37H86N8 — CID 156885540

IUPACethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine
SMILESCC.CC.CC.CC.CCCN1CCN(CCCN2CCN(C)CC2)CC1.CCCN1CCN(CCCN2CCNCC2)CC1
InChIInChI=1S/C15H32N4.C14H30N4.4C2H6/c1-3-5-17-12-14-19(15-13-17)7-4-6-18-10-8-16(2)9-11-18;1-2-6-16-11-13-18(14-12-16)8-3-7-17-9-4-15-5-10-17;4*1-2/h3-15H2,1-2H3;15H,2-14H2,1H3;4*1-2H3
InChIKeyWDMMKWUMPDWYEL-UHFFFAOYSA-N
MW643.15 g/mol
LogP5.07
Rot. Bonds12

About ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine

ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine (PubChem CID 156885540) has the molecular formula C37H86N8 and a molecular weight of 643.15 g/mol. Its IUPAC name is ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine.

Molecular Properties

Compound Nameethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine
PubChem CID156885540
Molecular FormulaC37H86N8
Molecular Weight643.15 g/mol
Exact Mass642.70
IUPAC Nameethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine
SMILESCC.CC.CC.CC.CCCN1CCN(CCCN2CCN(C)CC2)CC1.CCCN1CCN(CCCN2CCNCC2)CC1
InChIInChI=1S/C15H32N4.C14H30N4.4C2H6/c1-3-5-17-12-14-19(15-13-17)7-4-6-18-10-8-16(2)9-11-18;1-2-6-16-11-13-18(14-12-16)8-3-7-17-9-4-15-5-10-17;4*1-2/h3-15H2,1-2H3;15H,2-14H2,1H3;4*1-2H3
InChIKeyWDMMKWUMPDWYEL-UHFFFAOYSA-N
XLogP5.07
TPSA34.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.15
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine?
The IUPAC name of ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine (CID 156885540) is ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine.
What is the SMILES notation for ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine?
The canonical SMILES for ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine is CC.CC.CC.CC.CCCN1CCN(CCCN2CCN(C)CC2)CC1.CCCN1CCN(CCCN2CCNCC2)CC1.
What is the InChIKey of ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine?
The InChIKey is WDMMKWUMPDWYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.C14H30N4.4C2H6/c1-3-5-17-12-14-19(15-13-17)7-4-6-18-10-8-16(2)9-11-18;1-2-6-16-11-13-18(14-12-16)8-3-7-17-9-4-15-5-10-17;4*1-2/h3-15H2,1-2H3;15H,2-14H2,1H3;4*1-2H3.
What are the key properties of ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine?
ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine has a molecular weight of 643.15 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine is sourced from PubChem (CID 156885540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).