ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine

C20H39N — CID 142394283

IUPACethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine
SMILESC=CC1=C(C)C(C)=CC(C)(C)C=C1C.CC.CC.CNC
InChIInChI=1S/C14H20.C2H7N.2C2H6/c1-7-13-11(3)9-14(5,6)8-10(2)12(13)4;1-3-2;2*1-2/h7-9H,1H2,2-6H3;3H,1-2H3;2*1-2H3
InChIKeySQGPNPJHAKJXRH-UHFFFAOYSA-N
MW293.54 g/mol
LogP6.31
Rot. Bonds1

About ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine

ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine (PubChem CID 142394283) has the molecular formula C20H39N and a molecular weight of 293.54 g/mol. Its IUPAC name is ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine.

Molecular Properties

Compound Nameethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine
PubChem CID142394283
Molecular FormulaC20H39N
Molecular Weight293.54 g/mol
Exact Mass293.31
IUPAC Nameethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine
SMILESC=CC1=C(C)C(C)=CC(C)(C)C=C1C.CC.CC.CNC
InChIInChI=1S/C14H20.C2H7N.2C2H6/c1-7-13-11(3)9-14(5,6)8-10(2)12(13)4;1-3-2;2*1-2/h7-9H,1H2,2-6H3;3H,1-2H3;2*1-2H3
InChIKeySQGPNPJHAKJXRH-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine?
The IUPAC name of ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine (CID 142394283) is ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine.
What is the SMILES notation for ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine?
The canonical SMILES for ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine is C=CC1=C(C)C(C)=CC(C)(C)C=C1C.CC.CC.CNC.
What is the InChIKey of ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine?
The InChIKey is SQGPNPJHAKJXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C2H7N.2C2H6/c1-7-13-11(3)9-14(5,6)8-10(2)12(13)4;1-3-2;2*1-2/h7-9H,1H2,2-6H3;3H,1-2H3;2*1-2H3.
What are the key properties of ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine?
ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine has a molecular weight of 293.54 g/mol, XLogP of 6.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-2,4,5,7,7-pentamethylcyclohepta-1,3,5-triene;N-methylmethanamine is sourced from PubChem (CID 142394283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).