ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine

C36H85N5 — CID 158186733

IUPACethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine
SMILESCC.CC.CC.CC.CC(C)C1CCNC1.CC(C)N1CCCC1.CC(C)N1CCCC1.CC(C)N1CCNCC1
InChIInChI=1S/C7H16N2.3C7H15N.4C2H6/c1-7(2)9-5-3-8-4-6-9;1-6(2)7-3-4-8-5-7;2*1-7(2)8-5-3-4-6-8;4*1-2/h7-8H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;2*7H,3-6H2,1-2H3;4*1-2H3
InChIKeyFZFPCZJNUJTIKW-UHFFFAOYSA-N
MW588.11 g/mol
LogP8.64
Rot. Bonds4

About ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine

ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine (PubChem CID 158186733) has the molecular formula C36H85N5 and a molecular weight of 588.11 g/mol. Its IUPAC name is ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Nameethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine
PubChem CID158186733
Molecular FormulaC36H85N5
Molecular Weight588.11 g/mol
Exact Mass587.68
IUPAC Nameethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine
SMILESCC.CC.CC.CC.CC(C)C1CCNC1.CC(C)N1CCCC1.CC(C)N1CCCC1.CC(C)N1CCNCC1
InChIInChI=1S/C7H16N2.3C7H15N.4C2H6/c1-7(2)9-5-3-8-4-6-9;1-6(2)7-3-4-8-5-7;2*1-7(2)8-5-3-4-6-8;4*1-2/h7-8H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;2*7H,3-6H2,1-2H3;4*1-2H3
InChIKeyFZFPCZJNUJTIKW-UHFFFAOYSA-N
XLogP8.64
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine
CID 143999063
butane;ethane;2-N-ethyl-1-N,1-N-dimethylbutane-1,2-diamine;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methylbutane;1-methyl-3-pyrrolidin-1-ylpyrrolidine
CID 144982784
Ethane;1-propan-2-ylimidazolidine;1-propan-2-ylpiperazine;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine
CID 157119922
1-Propan-2-ylimidazolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
CID 157413036
Ethane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;2-propan-2-ylpyrrolidine
CID 157497736
N,N-dimethyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;N-methyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;3-methyl-3-(2-methylpropyl)-1-propan-2-ylpyrrolidine
CID 157642277
1-Propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
CID 158026828
N,N-dimethyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;1,4-di(propan-2-yl)piperazine;N-methyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;3-methyl-3-(2-methylpropyl)-1-propan-2-ylpyrrolidine;4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 159161176
Ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);2-propan-2-ylpyrrolidine
CID 160333406
4-Tert-butyl-1-ethylpiperidine;3-tert-butyl-1-ethylpyrrolidine;3-tert-butyl-1-methylpyrrolidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine
CID 160362935
Methane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
CID 160366099
Ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
CID 160681458

Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine?
The IUPAC name of ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine (CID 158186733) is ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine.
What is the SMILES notation for ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine?
The canonical SMILES for ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine is CC.CC.CC.CC.CC(C)C1CCNC1.CC(C)N1CCCC1.CC(C)N1CCCC1.CC(C)N1CCNCC1.
What is the InChIKey of ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine?
The InChIKey is FZFPCZJNUJTIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.3C7H15N.4C2H6/c1-7(2)9-5-3-8-4-6-9;1-6(2)7-3-4-8-5-7;2*1-7(2)8-5-3-4-6-8;4*1-2/h7-8H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;2*7H,3-6H2,1-2H3;4*1-2H3.
What are the key properties of ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine?
ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine has a molecular weight of 588.11 g/mol, XLogP of 8.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine is sourced from PubChem (CID 158186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).