cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)

C45H106N4 — CID 161378363

IUPACcyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)
SMILESC1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/2C6H13N.C6H12.2C5H11N.C5H10.6C2H6/c2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2/h2*2-6H2,1H3;1-6H2;2*2-5H2,1H3;1-5H2;6*1-2H3
InChIKeyVRJMVWCGUUKDRF-UHFFFAOYSA-N
MW703.37 g/mol
LogP14.08
Rot. Bonds

About cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)

cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine) (PubChem CID 161378363) has the molecular formula C45H106N4 and a molecular weight of 703.37 g/mol. Its IUPAC name is cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine).

Molecular Properties

Compound Namecyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)
PubChem CID161378363
Molecular FormulaC45H106N4
Molecular Weight703.37 g/mol
Exact Mass702.84
IUPAC Namecyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)
SMILESC1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/2C6H13N.C6H12.2C5H11N.C5H10.6C2H6/c2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2/h2*2-6H2,1H3;1-6H2;2*2-5H2,1H3;1-5H2;6*1-2H3
InChIKeyVRJMVWCGUUKDRF-UHFFFAOYSA-N
XLogP14.08
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.37
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-methylazonane
CID 145157770
1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 170707096
bis(1,4-dimethylpiperazine);ethane;tris(1-methylpiperidine)
CID 157233170
1,4-dimethyl-1,4-diazecane;ethane
CID 143609892
1-methylpiperidine
CID 160757527
1-methylpiperidine
CID 90254979
ethane;bis(1-methylpyrrolidine)
CID 153385238
1,4-dimethylpiperazine;ethane;methane;1-methylpiperidine
CID 161204219
azane;ethane;methane;1-methylpiperidine
CID 159571038
ethane;methanol;1-methylazepane
CID 171650925
methane;1-methylpiperidine;bis(1-methylpyrrolidine)
CID 158442091
methane;tris(1-methylpiperidine)
CID 162076357

Frequently Asked Questions

What is the IUPAC name of cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)?
The IUPAC name of cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine) (CID 161378363) is cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine).
What is the SMILES notation for cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)?
The canonical SMILES for cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine) is C1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.
What is the InChIKey of cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)?
The InChIKey is VRJMVWCGUUKDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13N.C6H12.2C5H11N.C5H10.6C2H6/c2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2/h2*2-6H2,1H3;1-6H2;2*2-5H2,1H3;1-5H2;6*1-2H3.
What are the key properties of cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)?
cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine) has a molecular weight of 703.37 g/mol, XLogP of 14.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine) is sourced from PubChem (CID 161378363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).