1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

C37H82N5- — CID 159578535

IUPAC1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.[CH2-]N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H19N2.2C9H19N.C8H17N.2CH4/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;;/h4-8H2,1-3H3;2*4-8H2,1-3H3;4-7H2,1-3H3;2*1H4/q-1;;;;;
InChIKeyMISFZXUJOSUPGC-UHFFFAOYSA-N
MW597.10 g/mol
LogP8.89
Rot. Bonds

About 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (PubChem CID 159578535) has the molecular formula C37H82N5- and a molecular weight of 597.10 g/mol. Its IUPAC name is 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.

Molecular Properties

Compound Name1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
PubChem CID159578535
Molecular FormulaC37H82N5-
Molecular Weight597.10 g/mol
Exact Mass596.66
IUPAC Name1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.[CH2-]N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H19N2.2C9H19N.C8H17N.2CH4/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;;/h4-8H2,1-3H3;2*4-8H2,1-3H3;4-7H2,1-3H3;2*1H4/q-1;;;;;
InChIKeyMISFZXUJOSUPGC-UHFFFAOYSA-N
XLogP8.89
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.10
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The IUPAC name of 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (CID 159578535) is 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.
What is the SMILES notation for 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The canonical SMILES for 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is C.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.[CH2-]N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The InChIKey is MISFZXUJOSUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2.2C9H19N.C8H17N.2CH4/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;;/h4-8H2,1-3H3;2*4-8H2,1-3H3;4-7H2,1-3H3;2*1H4/q-1;;;;;.
What are the key properties of 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane has a molecular weight of 597.10 g/mol, XLogP of 8.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methanidylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is sourced from PubChem (CID 159578535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).