bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine

C89H186N8 — CID 159205798

IUPACbis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCCCCN1C(C)C.CC(C)C1CCCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCN1C(C)C
InChIInChI=1S/2C12H25N.5C11H23N.C10H21N/c2*1-10(2)12-8-6-5-7-9-13(12)11(3)4;5*1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-6-5-7-11(10)9(3)4/h2*10-12H,5-9H2,1-4H3;5*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3
InChIKeyKPWDOSSKKWUXKF-UHFFFAOYSA-N
MW1368.52 g/mol
LogP23.63
Rot. Bonds16

About bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine

bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine (PubChem CID 159205798) has the molecular formula C89H186N8 and a molecular weight of 1368.52 g/mol. Its IUPAC name is bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Namebis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
PubChem CID159205798
Molecular FormulaC89H186N8
Molecular Weight1368.52 g/mol
Exact Mass1367.48
IUPAC Namebis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCCCCN1C(C)C.CC(C)C1CCCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCN1C(C)C
InChIInChI=1S/2C12H25N.5C11H23N.C10H21N/c2*1-10(2)12-8-6-5-7-9-13(12)11(3)4;5*1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-6-5-7-11(10)9(3)4/h2*10-12H,5-9H2,1-4H3;5*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3
InChIKeyKPWDOSSKKWUXKF-UHFFFAOYSA-N
XLogP23.63
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.52
LogP ≤ 523.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Carbanide;7,12-dimethyl-6-azoniaspiro[5.6]dodecane;8,11-dimethyl-6-azoniaspiro[5.6]dodecane;8,12-dimethyl-6-azoniaspiro[5.6]dodecane;9,11-dimethyl-6-azoniaspiro[5.6]dodecane;9,12-dimethyl-6-azoniaspiro[5.6]dodecane;10,11-dimethyl-6-azoniaspiro[5.6]dodecane
CID 157625763
Carbanide;10,12-dimethyl-6-azoniaspiro[5.6]dodecane;11,12-dimethyl-6-azoniaspiro[5.6]dodecane;6,7,8,9,10,11-hexamethyl-5-azoniaspiro[4.6]undecane;7-methyl-6-azoniaspiro[5.6]dodecane;10-methyl-6-azoniaspiro[5.6]dodecane;11-methyl-6-azoniaspiro[5.6]dodecane;6,7,9,10,11-pentamethyl-5-azoniaspiro[4.6]undecane
CID 157710910
Carbanide;7,9,11,12-tetramethyl-6-azoniaspiro[5.6]dodecane;7,10,11,12-tetramethyl-6-azoniaspiro[5.6]dodecane;8,9,10,11-tetramethyl-6-azoniaspiro[5.6]dodecane;8,9,10,12-tetramethyl-6-azoniaspiro[5.6]dodecane;8,9,11,12-tetramethyl-6-azoniaspiro[5.6]dodecane;8,10,11,12-tetramethyl-6-azoniaspiro[5.6]dodecane
CID 158563052
Carbanide;2,5-dimethyl-6-azoniaspiro[5.6]dodecane;3,5-dimethyl-6-azoniaspiro[5.6]dodecane;4,5-dimethyl-6-azoniaspiro[5.6]dodecane;3-methyl-6-azoniaspiro[5.6]dodecane;4-methyl-6-azoniaspiro[5.6]dodecane;5-methyl-6-azoniaspiro[5.6]dodecane;1,2,3,4,5-pentamethyl-6-azoniaspiro[5.5]undecane
CID 158632587
3,5-Dimethyl-1-propan-2-ylpiperidine;1,3-di(propan-2-yl)piperidine;bis(4-ethyl-1-propan-2-ylpiperidine);3-ethyl-1-propan-2-ylpyrrolidine;methane;3-methyl-1-propan-2-ylpiperidine;bis(4-methyl-1-propan-2-ylpiperidine);3-(2-methylpropyl)-1-propan-2-ylpiperidine;1-propan-2-ylazepane;1-propan-2-ylpiperidine;1-propan-2-yl-4-propylpiperidine;1-propan-2-ylpyrrolidine
CID 158907796
Carbanide;1,2,4,5-tetramethyl-6-azoniaspiro[5.6]dodecane;1,3,4,5-tetramethyl-6-azoniaspiro[5.6]dodecane;2,3,4,5-tetramethyl-6-azoniaspiro[5.6]dodecane;1,3,5-trimethyl-6-azoniaspiro[5.6]dodecane;2,3,4-trimethyl-6-azoniaspiro[5.6]dodecane;2,3,5-trimethyl-6-azoniaspiro[5.6]dodecane
CID 159092012
1-Tert-butyl-2-(2,2-dimethylpropyl)-2,5-dimethanidylpyrrolidine;1-tert-butyl-2-(2,2-dimethylpropyl)-2-methanidylpiperidin-4-ide;1-tert-butyl-2-(2,2-dimethylpropyl)-6-methanidylpiperidin-3-ide;1-tert-butyl-2-(2,2-dimethylpropyl)-5-methylpiperidin-3-ide;tetrakis(yttrium)
CID 159215023
1-Tert-butylpiperidine;3,5-dimethyl-1-propan-2-ylpiperidine;1-ethyl-4-propan-2-yl-1,4-diazepane;1-ethyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-yl-1,4-diazepane;1-methyl-4-propan-2-ylpiperazine;1-propan-2-ylazepane;1-propan-2-yl-4-propylpiperazine
CID 159879007
Carbanide;7,8,9,10,11,12-hexamethyl-6-azoniaspiro[5.6]dodecane;7,8,10,11,12-pentamethyl-6-azoniaspiro[5.6]dodecane;7,9,10,11,12-pentamethyl-6-azoniaspiro[5.6]dodecane;8,9,10,11,12-pentamethyl-6-azoniaspiro[5.6]dodecane;7,8,11,12-tetramethyl-6-azoniaspiro[5.6]dodecane;7,9,10,12-tetramethyl-6-azoniaspiro[5.6]dodecane
CID 159958458
Carbanide;1,5-dimethyl-6-azoniaspiro[5.6]dodecane;2,4-dimethyl-6-azoniaspiro[5.6]dodecane;3,4-dimethyl-6-azoniaspiro[5.6]dodecane;1,4,5-trimethyl-6-azoniaspiro[5.6]dodecane;2,4,5-trimethyl-6-azoniaspiro[5.6]dodecane;3,4,5-trimethyl-6-azoniaspiro[5.6]dodecane
CID 160300782
Bis(1,2-di(propan-2-yl)azepane);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
CID 160537231
Carbanide;9,10-dimethyl-6-azoniaspiro[5.6]dodecane;7,11,12-trimethyl-6-azoniaspiro[5.6]dodecane;8,11,12-trimethyl-6-azoniaspiro[5.6]dodecane;9,10,12-trimethyl-6-azoniaspiro[5.6]dodecane;9,11,12-trimethyl-6-azoniaspiro[5.6]dodecane;10,11,12-trimethyl-6-azoniaspiro[5.6]dodecane
CID 160923622

Frequently Asked Questions

What is the IUPAC name of bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine?
The IUPAC name of bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine (CID 159205798) is bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine?
The canonical SMILES for bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine is CC(C)C1CCCCCN1C(C)C.CC(C)C1CCCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCN1C(C)C.
What is the InChIKey of bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine?
The InChIKey is KPWDOSSKKWUXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H25N.5C11H23N.C10H21N/c2*1-10(2)12-8-6-5-7-9-13(12)11(3)4;5*1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-6-5-7-11(10)9(3)4/h2*10-12H,5-9H2,1-4H3;5*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3.
What are the key properties of bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine?
bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine has a molecular weight of 1368.52 g/mol, XLogP of 23.63, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-di(propan-2-yl)azepane);pentakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 159205798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).