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

C78H163N7 — CID 160537231

IUPACbis(1,2-di(propan-2-yl)azepane);tetrakis(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)C1CCCN1C(C)C
InChIInChI=1S/2C12H25N.4C11H23N.C10H21N/c2*1-10(2)12-8-6-5-7-9-13(12)11(3)4;4*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;4*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3
InChIKeyQWHVNSJRZGJDAT-UHFFFAOYSA-N
MW1199.21 g/mol
LogP20.73
Rot. Bonds14

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

bis(1,2-di(propan-2-yl)azepane);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine (PubChem CID 160537231) has the molecular formula C78H163N7 and a molecular weight of 1199.21 g/mol. Its IUPAC name is bis(1,2-di(propan-2-yl)azepane);tetrakis(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);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
PubChem CID160537231
Molecular FormulaC78H163N7
Molecular Weight1199.21 g/mol
Exact Mass1198.30
IUPAC Namebis(1,2-di(propan-2-yl)azepane);tetrakis(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)C1CCCN1C(C)C
InChIInChI=1S/2C12H25N.4C11H23N.C10H21N/c2*1-10(2)12-8-6-5-7-9-13(12)11(3)4;4*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;4*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3
InChIKeyQWHVNSJRZGJDAT-UHFFFAOYSA-N
XLogP20.73
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.21
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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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
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
Bis(1,2-di(propan-2-yl)azepane);bis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine
CID 159234343
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
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1-Methyl-4-(3-methylbutyl)piperidine;8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane;1-methyl-3-(2-methylpropyl)piperidine;1-methyl-4-(2-methylpropyl)piperidine
CID 160285569
1-Tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;bis(1-tert-butylpiperidine);ethane;bis(1-propan-2-ylazepane)
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CID 160923622
Carbanide;9,10,11,12-tetramethyl-6-azoniaspiro[5.6]dodecane;7,10,12-trimethyl-6-azoniaspiro[5.6]dodecane;8,9,12-trimethyl-6-azoniaspiro[5.6]dodecane;8,10,11-trimethyl-6-azoniaspiro[5.6]dodecane;8,10,12-trimethyl-6-azoniaspiro[5.6]dodecane;9,10,11-trimethyl-6-azoniaspiro[5.6]dodecane
CID 161610766
3,8-dimethyl-8-azabicyclo[3.2.1]octane;(4S)-1,4-dimethylazepane;1,4-dimethylpiperidine;(3S)-1,3-dimethylpiperidine;methane
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Frequently Asked Questions

What is the IUPAC name of bis(1,2-di(propan-2-yl)azepane);tetrakis(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);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine (CID 160537231) is bis(1,2-di(propan-2-yl)azepane);tetrakis(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);tetrakis(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);tetrakis(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)C1CCCN1C(C)C.
What is the InChIKey of bis(1,2-di(propan-2-yl)azepane);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine?
The InChIKey is QWHVNSJRZGJDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H25N.4C11H23N.C10H21N/c2*1-10(2)12-8-6-5-7-9-13(12)11(3)4;4*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;4*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);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine?
bis(1,2-di(propan-2-yl)azepane);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine has a molecular weight of 1199.21 g/mol, XLogP of 20.73, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-di(propan-2-yl)azepane);tetrakis(1,2-di(propan-2-yl)piperidine);1,2-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 160537231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).