1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine

C48H115N7OS — CID 158234093

IUPAC1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine
SMILESC1CCNC1.C1CCNCC1.C1COCCN1.C1CSCCN1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN(C)C(C)(C)C.CN1CCNCC1
InChIInChI=1S/C6H15N.C5H12N2.C5H11N.C4H9NO.C4H9NS.C4H9N.5C4H10/c1-6(2,3)7(4)5;1-7-4-2-6-3-5-7;1-2-4-6-5-3-1;2*1-3-6-4-2-5-1;1-2-4-5-3-1;5*1-4(2)3/h1-5H3;6H,2-5H2,1H3;6H,1-5H2;2*5H,1-4H2;5H,1-4H2;5*4H,1-3H3
InChIKeyGETAQASWKZPECC-UHFFFAOYSA-N
MW838.56 g/mol
LogP10.24
Rot. Bonds

About 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine

1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine (PubChem CID 158234093) has the molecular formula C48H115N7OS and a molecular weight of 838.56 g/mol. Its IUPAC name is 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine.

Molecular Properties

Compound Name1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine
PubChem CID158234093
Molecular FormulaC48H115N7OS
Molecular Weight838.56 g/mol
Exact Mass837.89
IUPAC Name1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine
SMILESC1CCNC1.C1CCNCC1.C1COCCN1.C1CSCCN1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN(C)C(C)(C)C.CN1CCNCC1
InChIInChI=1S/C6H15N.C5H12N2.C5H11N.C4H9NO.C4H9NS.C4H9N.5C4H10/c1-6(2,3)7(4)5;1-7-4-2-6-3-5-7;1-2-4-6-5-3-1;2*1-3-6-4-2-5-1;1-2-4-5-3-1;5*1-4(2)3/h1-5H3;6H,2-5H2,1H3;6H,1-5H2;2*5H,1-4H2;5H,1-4H2;5*4H,1-3H3
InChIKeyGETAQASWKZPECC-UHFFFAOYSA-N
XLogP10.24
TPSA75.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.56
LogP ≤ 510.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine?
The IUPAC name of 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine (CID 158234093) is 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine.
What is the SMILES notation for 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine?
The canonical SMILES for 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine is C1CCNC1.C1CCNCC1.C1COCCN1.C1CSCCN1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN(C)C(C)(C)C.CN1CCNCC1.
What is the InChIKey of 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine?
The InChIKey is GETAQASWKZPECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C5H12N2.C5H11N.C4H9NO.C4H9NS.C4H9N.5C4H10/c1-6(2,3)7(4)5;1-7-4-2-6-3-5-7;1-2-4-6-5-3-1;2*1-3-6-4-2-5-1;1-2-4-5-3-1;5*1-4(2)3/h1-5H3;6H,2-5H2,1H3;6H,1-5H2;2*5H,1-4H2;5H,1-4H2;5*4H,1-3H3.
What are the key properties of 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine?
1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine has a molecular weight of 838.56 g/mol, XLogP of 10.24, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine;pentakis(2-methylpropane);morpholine;piperidine;pyrrolidine;thiomorpholine;N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 158234093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).