ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine

C47H121N5 — CID 158111929

IUPACethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/2C7H15N.2C6H13N.C5H11N.5C2H6.6CH4/c2*1-8-6-4-2-3-5-7-8;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;5*1-2;;;;;;/h2*2-7H2,1H3;2*2-6H2,1H3;2-5H2,1H3;5*1-2H3;6*1H4
InChIKeyFQNSSOBXTWEDSP-UHFFFAOYSA-N
MW756.52 g/mol
LogP14.85
Rot. Bonds

About ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine

ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine (PubChem CID 158111929) has the molecular formula C47H121N5 and a molecular weight of 756.52 g/mol. Its IUPAC name is ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine.

Molecular Properties

Compound Nameethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
PubChem CID158111929
Molecular FormulaC47H121N5
Molecular Weight756.52 g/mol
Exact Mass755.96
IUPAC Nameethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/2C7H15N.2C6H13N.C5H11N.5C2H6.6CH4/c2*1-8-6-4-2-3-5-7-8;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;5*1-2;;;;;;/h2*2-7H2,1H3;2*2-6H2,1H3;2-5H2,1H3;5*1-2H3;6*1H4
InChIKeyFQNSSOBXTWEDSP-UHFFFAOYSA-N
XLogP14.85
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.52
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methane;4-propan-2-yl-1,4-diazabicyclo[3.2.2]nonane;4-propan-2-yl-1,4-diazabicyclo[3.2.1]octane
CID 157360327
1-Tert-butylazepane;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane
CID 157965220
Bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 158002991
Bis(1-tert-butylazepane);tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 158008113
Ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
CID 158793625
Tetrakis(1-methylazepane);1-methylpiperidine
CID 158831274
Bis(1-tert-butylazepane);bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 159239300
1-Methylazepane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 159398994
1-Methylazepane;tris(1-methylpiperidine);1-methylpyrrolidine
CID 159900388
N-ethyl-N-methylethanamine;1-methylazepane;1-methylpiperidine;1-methylpyrrolidine;yttrium
CID 160045476
4-Propan-2-yl-1,4-diazabicyclo[3.2.2]nonane;4-propan-2-yl-1,4-diazabicyclo[3.2.1]octane
CID 160186027
1-Propan-2-ylazepane;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
CID 160269195

Frequently Asked Questions

What is the IUPAC name of ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
The IUPAC name of ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine (CID 158111929) is ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine.
What is the SMILES notation for ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
The canonical SMILES for ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine is C.C.C.C.C.C.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.
What is the InChIKey of ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
The InChIKey is FQNSSOBXTWEDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15N.2C6H13N.C5H11N.5C2H6.6CH4/c2*1-8-6-4-2-3-5-7-8;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;5*1-2;;;;;;/h2*2-7H2,1H3;2*2-6H2,1H3;2-5H2,1H3;5*1-2H3;6*1H4.
What are the key properties of ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine has a molecular weight of 756.52 g/mol, XLogP of 14.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine is sourced from PubChem (CID 158111929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).