ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole

C18H27N — CID 145436624

IUPACethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C/C1=NC2=CC=CC(C)(C)C=C2C1(C)C.CC
InChIInChI=1S/C16H21N.C2H6/c1-6-8-14-16(4,5)12-11-15(2,3)10-7-9-13(12)17-14;1-2/h6-11H,1-5H3;1-2H3/b8-6+;
InChIKeyYGESYRAKIRTAMQ-WVLIHFOGSA-N
MW257.42 g/mol
LogP5.48
Rot. Bonds1

About ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole

ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole (PubChem CID 145436624) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
PubChem CID145436624
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Nameethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C/C1=NC2=CC=CC(C)(C)C=C2C1(C)C.CC
InChIInChI=1S/C16H21N.C2H6/c1-6-8-14-16(4,5)12-11-15(2,3)10-7-9-13(12)17-14;1-2/h6-11H,1-5H3;1-2H3/b8-6+;
InChIKeyYGESYRAKIRTAMQ-WVLIHFOGSA-N
XLogP5.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
CID 142292207
2,2,3-Trimethyl-4-propylcarbazole
CID 21480324
3,4,4-Trimethylcarbazole
CID 22250977
2-ethenyl-3,3-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]pyrrole
CID 87093577
2,2,3,4-Tetramethylcarbazole
CID 87194852
2-But-2-enyl-2,3,4-trimethylcarbazole
CID 87320214
1,1,2-Trimethyl-5,5a-dihydrobenzo[e]indole
CID 88892345
4-[(1Z)-buta-1,3-dienyl]-2,3,3,5-tetramethylpyrrole
CID 89512841
8-methyl-11-propan-2-yl-7H-cyclohepta[b]quinoline
CID 91090629
2,3,3-Trimethylcyclohepta[b]pyrrole
CID 91566159
(4E)-2-methyl-5-methylidene-3-propan-2-ylidene-4-prop-2-enylidenepyrrole
CID 118198740
2,3,3,5,5-Pentamethylcyclohepta[b]pyrrole
CID 123731253

Frequently Asked Questions

What is the IUPAC name of ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The IUPAC name of ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole (CID 145436624) is ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole.
What is the SMILES notation for ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The canonical SMILES for ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole is C/C=C/C1=NC2=CC=CC(C)(C)C=C2C1(C)C.CC.
What is the InChIKey of ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The InChIKey is YGESYRAKIRTAMQ-WVLIHFOGSA-N. The full InChI is InChI=1S/C16H21N.C2H6/c1-6-8-14-16(4,5)12-11-15(2,3)10-7-9-13(12)17-14;1-2/h6-11H,1-5H3;1-2H3/b8-6+;.
What are the key properties of ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole has a molecular weight of 257.42 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole is sourced from PubChem (CID 145436624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).