ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen

C21H44N2 — CID 142067838

IUPACethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen
SMILESC.C=CCC1C=CC=C(C)C1.CC.CNCCN1CCCCC1.[H][H]
InChIInChI=1S/C10H14.C8H18N2.C2H6.CH4.H2/c1-3-5-10-7-4-6-9(2)8-10;1-9-5-8-10-6-3-2-4-7-10;1-2;;/h3-4,6-7,10H,1,5,8H2,2H3;9H,2-8H2,1H3;1-2H3;1H4;1H
InChIKeyUHOLFYCTWWZQDX-UHFFFAOYSA-N
MW324.60 g/mol
LogP5.68
Rot. Bonds5

About ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen

ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen (PubChem CID 142067838) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen.

Molecular Properties

Compound Nameethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen
PubChem CID142067838
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Nameethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen
SMILESC.C=CCC1C=CC=C(C)C1.CC.CNCCN1CCCCC1.[H][H]
InChIInChI=1S/C10H14.C8H18N2.C2H6.CH4.H2/c1-3-5-10-7-4-6-9(2)8-10;1-9-5-8-10-6-3-2-4-7-10;1-2;;/h3-4,6-7,10H,1,5,8H2,2H3;9H,2-8H2,1H3;1-2H3;1H4;1H
InChIKeyUHOLFYCTWWZQDX-UHFFFAOYSA-N
XLogP5.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen?
The IUPAC name of ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen (CID 142067838) is ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen.
What is the SMILES notation for ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen?
The canonical SMILES for ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen is C.C=CCC1C=CC=C(C)C1.CC.CNCCN1CCCCC1.[H][H].
What is the InChIKey of ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen?
The InChIKey is UHOLFYCTWWZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H18N2.C2H6.CH4.H2/c1-3-5-10-7-4-6-9(2)8-10;1-9-5-8-10-6-3-2-4-7-10;1-2;;/h3-4,6-7,10H,1,5,8H2,2H3;9H,2-8H2,1H3;1-2H3;1H4;1H.
What are the key properties of ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen?
ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen has a molecular weight of 324.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen is sourced from PubChem (CID 142067838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).