1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane

C48H105N5 — CID 157194330

IUPAC1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
SMILESC.CC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1
InChIInChI=1S/C10H21N.3C9H19N.C8H17N.C2H6.CH4/c1-10(2,3)11-8-6-4-5-7-9-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-2;/h4-9H2,1-3H3;3*4-8H2,1-3H3;4-7H2,1-3H3;1-2H3;1H4
InChIKeyAQBJMRBDUNBELX-UHFFFAOYSA-N
MW752.40 g/mol
LogP13.02
Rot. Bonds

About 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane

1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane (PubChem CID 157194330) has the molecular formula C48H105N5 and a molecular weight of 752.40 g/mol. Its IUPAC name is 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane.

Molecular Properties

Compound Name1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
PubChem CID157194330
Molecular FormulaC48H105N5
Molecular Weight752.40 g/mol
Exact Mass751.84
IUPAC Name1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane
SMILESC.CC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1
InChIInChI=1S/C10H21N.3C9H19N.C8H17N.C2H6.CH4/c1-10(2,3)11-8-6-4-5-7-9-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-2;/h4-9H2,1-3H3;3*4-8H2,1-3H3;4-7H2,1-3H3;1-2H3;1H4
InChIKeyAQBJMRBDUNBELX-UHFFFAOYSA-N
XLogP13.02
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.40
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methylazepane;tris(1-methylpiperidine)
CID 123602809
3,8-Dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;1,2,2,4-tetramethylpiperazine
CID 142347807
(1S,5R)-3-[5-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)hexan-2-yl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 156369434
Methane;tris(1-(2-methylpropyl)piperidine);1-(2-methylpropyl)pyrrolidine
CID 157119616
2-Tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-propan-2-yl-1-aza-4-azanidacycloheptane;rubidium(1+)
CID 157672120
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
1-Tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 158187720
Methane;1-methylazepane;tetrakis(1-methylpiperidine);1-methylpyrrolidine
CID 158388215
N-ethyl-N-methylethanamine;N-methanidyl-N-methylethanamine;N-methanidyl-N-methylpropan-1-amine;1-methylazepane;1-methylpiperidine;1-methylpyrrolidine;tris(yttrium)
CID 158691210
Methane;1-methylazepane;1-methylazetidine;tris(1-methylpiperidine);1-methylpyrrolidine
CID 158830181

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane?
The IUPAC name of 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane (CID 157194330) is 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane.
What is the SMILES notation for 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane?
The canonical SMILES for 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane is C.CC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCCC1.
What is the InChIKey of 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane?
The InChIKey is AQBJMRBDUNBELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.3C9H19N.C8H17N.C2H6.CH4/c1-10(2,3)11-8-6-4-5-7-9-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-2;/h4-9H2,1-3H3;3*4-8H2,1-3H3;4-7H2,1-3H3;1-2H3;1H4.
What are the key properties of 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane?
1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane has a molecular weight of 752.40 g/mol, XLogP of 13.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazepane;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane;methane is sourced from PubChem (CID 157194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).