ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole

C33H73N7 — CID 159857565

IUPACethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccn1.Cn1cccn1.Cn1ccnc1
InChIInChI=1S/C5H7N.3C4H6N2.8C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;8*1-2/h2-5H,1H3;3*2-4H,1H3;8*1-2H3
InChIKeyNQSJMHKMGMJWPL-UHFFFAOYSA-N
MW568.00 g/mol
LogP10.49
Rot. Bonds

About ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole

ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole (PubChem CID 159857565) has the molecular formula C33H73N7 and a molecular weight of 568.00 g/mol. Its IUPAC name is ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole.

Molecular Properties

Compound Nameethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole
PubChem CID159857565
Molecular FormulaC33H73N7
Molecular Weight568.00 g/mol
Exact Mass567.59
IUPAC Nameethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccn1.Cn1cccn1.Cn1ccnc1
InChIInChI=1S/C5H7N.3C4H6N2.8C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;8*1-2/h2-5H,1H3;3*2-4H,1H3;8*1-2H3
InChIKeyNQSJMHKMGMJWPL-UHFFFAOYSA-N
XLogP10.49
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole?
The IUPAC name of ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole (CID 159857565) is ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole.
What is the SMILES notation for ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole?
The canonical SMILES for ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole is CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccn1.Cn1cccn1.Cn1ccnc1.
What is the InChIKey of ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole?
The InChIKey is NQSJMHKMGMJWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.3C4H6N2.8C2H6/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;8*1-2/h2-5H,1H3;3*2-4H,1H3;8*1-2H3.
What are the key properties of ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole?
ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole has a molecular weight of 568.00 g/mol, XLogP of 10.49, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylimidazole;bis(1-methylpyrazole);1-methylpyrrole is sourced from PubChem (CID 159857565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).