ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)

C38H86N6O2 — CID 156885165

IUPACethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)
SMILESCC.CC.CC.CC.CCCN1CCN(CCOC2CCN(C)CC2)CC1.CCCN1CCN(CCOC2CCN(C)CC2)CC1
InChIInChI=1S/2C15H31N3O.4C2H6/c2*1-3-6-17-9-11-18(12-10-17)13-14-19-15-4-7-16(2)8-5-15;4*1-2/h2*15H,3-14H2,1-2H3;4*1-2H3
InChIKeyMPHOOWMFTTTZHX-UHFFFAOYSA-N
MW659.15 g/mol
LogP6.35
Rot. Bonds12

About ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)

ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine) (PubChem CID 156885165) has the molecular formula C38H86N6O2 and a molecular weight of 659.15 g/mol. Its IUPAC name is ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine).

Molecular Properties

Compound Nameethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)
PubChem CID156885165
Molecular FormulaC38H86N6O2
Molecular Weight659.15 g/mol
Exact Mass658.68
IUPAC Nameethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)
SMILESCC.CC.CC.CC.CCCN1CCN(CCOC2CCN(C)CC2)CC1.CCCN1CCN(CCOC2CCN(C)CC2)CC1
InChIInChI=1S/2C15H31N3O.4C2H6/c2*1-3-6-17-9-11-18(12-10-17)13-14-19-15-4-7-16(2)8-5-15;4*1-2/h2*15H,3-14H2,1-2H3;4*1-2H3
InChIKeyMPHOOWMFTTTZHX-UHFFFAOYSA-N
XLogP6.35
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.15
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)?
The IUPAC name of ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine) (CID 156885165) is ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine).
What is the SMILES notation for ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)?
The canonical SMILES for ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine) is CC.CC.CC.CC.CCCN1CCN(CCOC2CCN(C)CC2)CC1.CCCN1CCN(CCOC2CCN(C)CC2)CC1.
What is the InChIKey of ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)?
The InChIKey is MPHOOWMFTTTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H31N3O.4C2H6/c2*1-3-6-17-9-11-18(12-10-17)13-14-19-15-4-7-16(2)8-5-15;4*1-2/h2*15H,3-14H2,1-2H3;4*1-2H3.
What are the key properties of ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine)?
ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine) has a molecular weight of 659.15 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-[2-(1-methylpiperidin-4-yl)oxyethyl]-4-propylpiperazine) is sourced from PubChem (CID 156885165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).