butane;bis(1-cyclohexylpyrrolidine);dihydrate

C24H52N2O2 — CID 175247747

IUPACbutane;bis(1-cyclohexylpyrrolidine);dihydrate
SMILESC1CCC(N2CCCC2)CC1.C1CCC(N2CCCC2)CC1.CCCC.O.O
InChIInChI=1S/2C10H19N.C4H10.2H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;1-3-4-2;;/h2*10H,1-9H2;3-4H2,1-2H3;2*1H2
InChIKeyZDNXUKLZJREDIY-UHFFFAOYSA-N
MW400.69 g/mol
LogP4.99
Rot. Bonds3

About butane;bis(1-cyclohexylpyrrolidine);dihydrate

butane;bis(1-cyclohexylpyrrolidine);dihydrate (PubChem CID 175247747) has the molecular formula C24H52N2O2 and a molecular weight of 400.69 g/mol. Its IUPAC name is butane;bis(1-cyclohexylpyrrolidine);dihydrate.

Molecular Properties

Compound Namebutane;bis(1-cyclohexylpyrrolidine);dihydrate
PubChem CID175247747
Molecular FormulaC24H52N2O2
Molecular Weight400.69 g/mol
Exact Mass400.40
IUPAC Namebutane;bis(1-cyclohexylpyrrolidine);dihydrate
SMILESC1CCC(N2CCCC2)CC1.C1CCC(N2CCCC2)CC1.CCCC.O.O
InChIInChI=1S/2C10H19N.C4H10.2H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;1-3-4-2;;/h2*10H,1-9H2;3-4H2,1-2H3;2*1H2
InChIKeyZDNXUKLZJREDIY-UHFFFAOYSA-N
XLogP4.99
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexylazocane
CID 23151203
1-cyclooctylpyrrolidine
CID 23277874
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CID 89210756
1-cyclohexylpiperidine;methane
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1-cyclopropylpiperidine
CID 10909573
1-cyclohexylazetidine;2-methylpropane
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1-cyclooctyl-4-ethylpiperidine
CID 166912803
4-piperidin-1-yl-1-propylsulfanylpiperidine
CID 123321726
1-cyclohexyl-4-ethylpiperazine;hydrochloride
CID 44598236
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CID 143818996
(3R)-1-ethyl-3-(4-piperidin-1-ylpiperidin-1-yl)piperidine
CID 39801895
CID 175727151
CID 175727151

Frequently Asked Questions

What is the IUPAC name of butane;bis(1-cyclohexylpyrrolidine);dihydrate?
The IUPAC name of butane;bis(1-cyclohexylpyrrolidine);dihydrate (CID 175247747) is butane;bis(1-cyclohexylpyrrolidine);dihydrate.
What is the SMILES notation for butane;bis(1-cyclohexylpyrrolidine);dihydrate?
The canonical SMILES for butane;bis(1-cyclohexylpyrrolidine);dihydrate is C1CCC(N2CCCC2)CC1.C1CCC(N2CCCC2)CC1.CCCC.O.O.
What is the InChIKey of butane;bis(1-cyclohexylpyrrolidine);dihydrate?
The InChIKey is ZDNXUKLZJREDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N.C4H10.2H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;1-3-4-2;;/h2*10H,1-9H2;3-4H2,1-2H3;2*1H2.
What are the key properties of butane;bis(1-cyclohexylpyrrolidine);dihydrate?
butane;bis(1-cyclohexylpyrrolidine);dihydrate has a molecular weight of 400.69 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(1-cyclohexylpyrrolidine);dihydrate is sourced from PubChem (CID 175247747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).