bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride

C22H65ClN4O3 — CID 157215967

IUPACbis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride
SMILESC.C.C.C.C.C.C=CNC=O.CCC(C)N.CCC(C)N.CCC(C)NC=O.Cl.[H+].[OH-]
InChIInChI=1S/C5H11NO.2C4H11N.C3H5NO.6CH4.ClH.H2O/c1-3-5(2)6-4-7;2*1-3-4(2)5;1-2-4-3-5;;;;;;;;/h4-5H,3H2,1-2H3,(H,6,7);2*4H,3,5H2,1-2H3;2-3H,1H2,(H,4,5);6*1H4;1H;1H2
InChIKeyDWMZCFTXERSGOV-UHFFFAOYSA-N
MW469.24 g/mol
LogP6.07
Rot. Bonds7

About bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride

bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride (PubChem CID 157215967) has the molecular formula C22H65ClN4O3 and a molecular weight of 469.24 g/mol. Its IUPAC name is bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namebis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride
PubChem CID157215967
Molecular FormulaC22H65ClN4O3
Molecular Weight469.24 g/mol
Exact Mass468.47
IUPAC Namebis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride
SMILESC.C.C.C.C.C.C=CNC=O.CCC(C)N.CCC(C)N.CCC(C)NC=O.Cl.[H+].[OH-]
InChIInChI=1S/C5H11NO.2C4H11N.C3H5NO.6CH4.ClH.H2O/c1-3-5(2)6-4-7;2*1-3-4(2)5;1-2-4-3-5;;;;;;;;/h4-5H,3H2,1-2H3,(H,6,7);2*4H,3,5H2,1-2H3;2-3H,1H2,(H,4,5);6*1H4;1H;1H2
InChIKeyDWMZCFTXERSGOV-UHFFFAOYSA-N
XLogP6.07
TPSA140.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.24
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride?
The IUPAC name of bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride (CID 157215967) is bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride.
What is the SMILES notation for bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride?
The canonical SMILES for bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride is C.C.C.C.C.C.C=CNC=O.CCC(C)N.CCC(C)N.CCC(C)NC=O.Cl.[H+].[OH-].
What is the InChIKey of bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride?
The InChIKey is DWMZCFTXERSGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.2C4H11N.C3H5NO.6CH4.ClH.H2O/c1-3-5(2)6-4-7;2*1-3-4(2)5;1-2-4-3-5;;;;;;;;/h4-5H,3H2,1-2H3,(H,6,7);2*4H,3,5H2,1-2H3;2-3H,1H2,(H,4,5);6*1H4;1H;1H2.
What are the key properties of bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride?
bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride has a molecular weight of 469.24 g/mol, XLogP of 6.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-amine);N-butan-2-ylformamide;N-ethenylformamide;hydron;methane;hydroxide;hydrochloride is sourced from PubChem (CID 157215967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).