ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline

C28H39N3 — CID 142961899

IUPACethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline
SMILESC/C=N/C.CC.CC.Cc1ccnc2ccccc12.Cn1ccc(-c2ccccc2)c1
InChIInChI=1S/C11H11N.C10H9N.C3H7N.2C2H6/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;1-8-6-7-11-10-5-3-2-4-9(8)10;1-3-4-2;2*1-2/h2-9H,1H3;2-7H,1H3;3H,1-2H3;2*1-2H3/b;;4-3+;;
InChIKeyPLHBDYFFHQPDSI-OCUNISPTSA-N
MW417.64 g/mol
LogP7.99
Rot. Bonds1

About ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline

ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline (PubChem CID 142961899) has the molecular formula C28H39N3 and a molecular weight of 417.64 g/mol. Its IUPAC name is ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline.

Molecular Properties

Compound Nameethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline
PubChem CID142961899
Molecular FormulaC28H39N3
Molecular Weight417.64 g/mol
Exact Mass417.31
IUPAC Nameethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline
SMILESC/C=N/C.CC.CC.Cc1ccnc2ccccc12.Cn1ccc(-c2ccccc2)c1
InChIInChI=1S/C11H11N.C10H9N.C3H7N.2C2H6/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;1-8-6-7-11-10-5-3-2-4-9(8)10;1-3-4-2;2*1-2/h2-9H,1H3;2-7H,1H3;3H,1-2H3;2*1-2H3/b;;4-3+;;
InChIKeyPLHBDYFFHQPDSI-OCUNISPTSA-N
XLogP7.99
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline?
The IUPAC name of ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline (CID 142961899) is ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline.
What is the SMILES notation for ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline?
The canonical SMILES for ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline is C/C=N/C.CC.CC.Cc1ccnc2ccccc12.Cn1ccc(-c2ccccc2)c1.
What is the InChIKey of ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline?
The InChIKey is PLHBDYFFHQPDSI-OCUNISPTSA-N. The full InChI is InChI=1S/C11H11N.C10H9N.C3H7N.2C2H6/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;1-8-6-7-11-10-5-3-2-4-9(8)10;1-3-4-2;2*1-2/h2-9H,1H3;2-7H,1H3;3H,1-2H3;2*1-2H3/b;;4-3+;;.
What are the key properties of ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline?
ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline has a molecular weight of 417.64 g/mol, XLogP of 7.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylethanimine;1-methyl-3-phenylpyrrole;4-methylquinoline is sourced from PubChem (CID 142961899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).