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

C50H118N6 — CID 158793625

IUPACethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
SMILESCC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/3C7H15N.2C6H13N.C5H11N.6C2H6/c3*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;6*1-2/h3*2-7H2,1H3;2*2-6H2,1H3;2-5H2,1H3;6*1-2H3
InChIKeyISOYSRVXVYRETJ-UHFFFAOYSA-N
MW803.54 g/mol
LogP13.55
Rot. Bonds

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

ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine (PubChem CID 158793625) has the molecular formula C50H118N6 and a molecular weight of 803.54 g/mol. Its IUPAC name is ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine.

Molecular Properties

Compound Nameethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
PubChem CID158793625
Molecular FormulaC50H118N6
Molecular Weight803.54 g/mol
Exact Mass802.94
IUPAC Nameethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
SMILESCC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/3C7H15N.2C6H13N.C5H11N.6C2H6/c3*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;6*1-2/h3*2-7H2,1H3;2*2-6H2,1H3;2-5H2,1H3;6*1-2H3
InChIKeyISOYSRVXVYRETJ-UHFFFAOYSA-N
XLogP13.55
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.54
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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;methane;bis(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine
CID 158111929
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;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
The IUPAC name of ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine (CID 158793625) is ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine.
What is the SMILES notation for ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
The canonical SMILES for ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine is CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.
What is the InChIKey of ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
The InChIKey is ISOYSRVXVYRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H15N.2C6H13N.C5H11N.6C2H6/c3*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;6*1-2/h3*2-7H2,1H3;2*2-6H2,1H3;2-5H2,1H3;6*1-2H3.
What are the key properties of ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine?
ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine has a molecular weight of 803.54 g/mol, XLogP of 13.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(1-methylazepane);bis(1-methylpiperidine);1-methylpyrrolidine is sourced from PubChem (CID 158793625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).