ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine

C65H153N5O3 — CID 159218870

IUPACethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCCCC1.C[C@@H]1CCCNC1.C[C@@H]1CCCOC1.C[C@H]1CCCNC1.C[C@H]1CCCOC1.C[C@H]1CNCCN1.C[C@H]1CNCCO1
InChIInChI=1S/2C7H14.2C6H13N.2C6H12O.C5H12N2.C5H11NO.8C2H6.CH4/c2*1-7-5-3-2-4-6-7;4*1-6-3-2-4-7-5-6;2*1-5-4-6-2-3-7-5;8*1-2;/h2*7H,2-6H2,1H3;2*6-7H,2-5H2,1H3;2*6H,2-5H2,1H3;5-7H,2-4H2,1H3;5-6H,2-4H2,1H3;8*1-2H3;1H4/t;;4*6-;2*5-;;;;;;;;;/m..101000........./s1
InChIKeyKRKSZESBCAZVST-YCDLKPKVSA-N
MW1052.97 g/mol
LogP18.46
Rot. Bonds

About ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine

ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine (PubChem CID 159218870) has the molecular formula C65H153N5O3 and a molecular weight of 1052.97 g/mol. Its IUPAC name is ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine.

Molecular Properties

Compound Nameethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine
PubChem CID159218870
Molecular FormulaC65H153N5O3
Molecular Weight1052.97 g/mol
Exact Mass1052.20
IUPAC Nameethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCCCC1.C[C@@H]1CCCNC1.C[C@@H]1CCCOC1.C[C@H]1CCCNC1.C[C@H]1CCCOC1.C[C@H]1CNCCN1.C[C@H]1CNCCO1
InChIInChI=1S/2C7H14.2C6H13N.2C6H12O.C5H12N2.C5H11NO.8C2H6.CH4/c2*1-7-5-3-2-4-6-7;4*1-6-3-2-4-7-5-6;2*1-5-4-6-2-3-7-5;8*1-2;/h2*7H,2-6H2,1H3;2*6-7H,2-5H2,1H3;2*6H,2-5H2,1H3;5-7H,2-4H2,1H3;5-6H,2-4H2,1H3;8*1-2H3;1H4/t;;4*6-;2*5-;;;;;;;;;/m..101000........./s1
InChIKeyKRKSZESBCAZVST-YCDLKPKVSA-N
XLogP18.46
TPSA87.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.97
LogP ≤ 518.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine?
The IUPAC name of ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine (CID 159218870) is ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine.
What is the SMILES notation for ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine?
The canonical SMILES for ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine is C.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCCCC1.C[C@@H]1CCCNC1.C[C@@H]1CCCOC1.C[C@H]1CCCNC1.C[C@H]1CCCOC1.C[C@H]1CNCCN1.C[C@H]1CNCCO1.
What is the InChIKey of ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine?
The InChIKey is KRKSZESBCAZVST-YCDLKPKVSA-N. The full InChI is InChI=1S/2C7H14.2C6H13N.2C6H12O.C5H12N2.C5H11NO.8C2H6.CH4/c2*1-7-5-3-2-4-6-7;4*1-6-3-2-4-7-5-6;2*1-5-4-6-2-3-7-5;8*1-2;/h2*7H,2-6H2,1H3;2*6-7H,2-5H2,1H3;2*6H,2-5H2,1H3;5-7H,2-4H2,1H3;5-6H,2-4H2,1H3;8*1-2H3;1H4/t;;4*6-;2*5-;;;;;;;;;/m..101000........./s1.
What are the key properties of ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine?
ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine has a molecular weight of 1052.97 g/mol, XLogP of 18.46, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;bis(methylcyclohexane);(2S)-2-methylmorpholine;(3S)-3-methyloxane;(3R)-3-methyloxane;(2S)-2-methylpiperazine;(3S)-3-methylpiperidine;(3R)-3-methylpiperidine is sourced from PubChem (CID 159218870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).