ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)

C38H90N8 — CID 156885688

IUPACethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)
SMILESCC.CC.CC.CC.CC.CCN1CCN(CCCN2CCN(C)CC2)CC1.CCN1CCN(CCCN2CCN(C)CC2)CC1
InChIInChI=1S/2C14H30N4.5C2H6/c2*1-3-16-11-13-18(14-12-16)6-4-5-17-9-7-15(2)8-10-17;5*1-2/h2*3-14H2,1-2H3;5*1-2H3
InChIKeyAENSAPYUOWTWMH-UHFFFAOYSA-N
MW659.19 g/mol
LogP5.65
Rot. Bonds10

About ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)

ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine) (PubChem CID 156885688) has the molecular formula C38H90N8 and a molecular weight of 659.19 g/mol. Its IUPAC name is ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine).

Molecular Properties

Compound Nameethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)
PubChem CID156885688
Molecular FormulaC38H90N8
Molecular Weight659.19 g/mol
Exact Mass658.73
IUPAC Nameethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)
SMILESCC.CC.CC.CC.CC.CCN1CCN(CCCN2CCN(C)CC2)CC1.CCN1CCN(CCCN2CCN(C)CC2)CC1
InChIInChI=1S/2C14H30N4.5C2H6/c2*1-3-16-11-13-18(14-12-16)6-4-5-17-9-7-15(2)8-10-17;5*1-2/h2*3-14H2,1-2H3;5*1-2H3
InChIKeyAENSAPYUOWTWMH-UHFFFAOYSA-N
XLogP5.65
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.19
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,6,9,14,17,22,25,30-Octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne
CID 10506740
1-Methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 21364636
1-[3-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
CID 21364709
1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine
CID 68635070
1,4,8,11-Tetrakis(2-piperidin-1-ylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 69751149
(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine
CID 138578614
1-Methyl-4-(2-piperidin-1-ylethyl)piperazine;1-methyl-4-piperidin-1-ylpiperidine
CID 142839720
Ethane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;1-(3-piperazin-1-ylpropyl)-4-propylpiperazine
CID 156885540
1-Ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium
CID 157050631
(2R)-1,2-dimethyl-4-propan-2-ylpiperazine;(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine
CID 157179110
bis((2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine);(2S,6S)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine;(2R,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)
CID 157406720
(2S,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;(2R,3R)-2,3-dimethyl-1,4-di(propan-2-yl)piperazine;(2S,6S)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine;(2R,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine;bis((2S,6R)-2,6-dimethyl-1,4-di(propan-2-yl)piperazine)
CID 157406721

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)?
The IUPAC name of ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine) (CID 156885688) is ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine).
What is the SMILES notation for ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)?
The canonical SMILES for ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine) is CC.CC.CC.CC.CC.CCN1CCN(CCCN2CCN(C)CC2)CC1.CCN1CCN(CCCN2CCN(C)CC2)CC1.
What is the InChIKey of ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)?
The InChIKey is AENSAPYUOWTWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H30N4.5C2H6/c2*1-3-16-11-13-18(14-12-16)6-4-5-17-9-7-15(2)8-10-17;5*1-2/h2*3-14H2,1-2H3;5*1-2H3.
What are the key properties of ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine)?
ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine) has a molecular weight of 659.19 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-ethyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine) is sourced from PubChem (CID 156885688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).