ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole

C18H29N — CID 143149882

IUPACethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole
SMILESCC.CC=C1N(C)C2=CC(C)(C)C=CC=C2C1(C)C
InChIInChI=1S/C16H23N.C2H6/c1-7-14-16(4,5)12-9-8-10-15(2,3)11-13(12)17(14)6;1-2/h7-11H,1-6H3;1-2H3
InChIKeyZOJXIECKESRAQJ-UHFFFAOYSA-N
MW259.44 g/mol
LogP5.29
Rot. Bonds

About ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole

ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole (PubChem CID 143149882) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole
PubChem CID143149882
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Nameethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole
SMILESCC.CC=C1N(C)C2=CC(C)(C)C=CC=C2C1(C)C
InChIInChI=1S/C16H23N.C2H6/c1-7-14-16(4,5)12-9-8-10-15(2,3)11-13(12)17(14)6;1-2/h7-11H,1-6H3;1-2H3
InChIKeyZOJXIECKESRAQJ-UHFFFAOYSA-N
XLogP5.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole?
The IUPAC name of ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole (CID 143149882) is ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole.
What is the SMILES notation for ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole?
The canonical SMILES for ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole is CC.CC=C1N(C)C2=CC(C)(C)C=CC=C2C1(C)C.
What is the InChIKey of ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole?
The InChIKey is ZOJXIECKESRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C2H6/c1-7-14-16(4,5)12-9-8-10-15(2,3)11-13(12)17(14)6;1-2/h7-11H,1-6H3;1-2H3.
What are the key properties of ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole?
ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole has a molecular weight of 259.44 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethylidene-1,3,3,7,7-pentamethylcyclohepta[b]pyrrole is sourced from PubChem (CID 143149882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).