ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene

C41H71N3 — CID 143336771

IUPACethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene
SMILESC=C(CCN(C)CN1CCC(CC)CC1)/C(C)=N/C1=C(\C)CC(/C=C\C=C\C)CC(C)/C=C\C(C)C1.C=CCCC=C.CC
InChIInChI=1S/C33H55N3.C6H10.C2H6/c1-9-11-12-13-32-22-26(3)14-15-27(4)23-33(29(6)24-32)34-30(7)28(5)16-19-35(8)25-36-20-17-31(10-2)18-21-36;1-3-5-6-4-2;1-2/h9,11-15,26-27,31-32H,5,10,16-25H2,1-4,6-8H3;3-4H,1-2,5-6H2;1-2H3/b11-9+,13-12-,15-14-,33-29+,34-30+;;
InChIKeyGOPZNRAEZJGFBF-OMHBOUAISA-N
MW606.04 g/mol
LogP11.60
Rot. Bonds13

About ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene

ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene (PubChem CID 143336771) has the molecular formula C41H71N3 and a molecular weight of 606.04 g/mol. Its IUPAC name is ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene.

Molecular Properties

Compound Nameethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene
PubChem CID143336771
Molecular FormulaC41H71N3
Molecular Weight606.04 g/mol
Exact Mass605.56
IUPAC Nameethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene
SMILESC=C(CCN(C)CN1CCC(CC)CC1)/C(C)=N/C1=C(\C)CC(/C=C\C=C\C)CC(C)/C=C\C(C)C1.C=CCCC=C.CC
InChIInChI=1S/C33H55N3.C6H10.C2H6/c1-9-11-12-13-32-22-26(3)14-15-27(4)23-33(29(6)24-32)34-30(7)28(5)16-19-35(8)25-36-20-17-31(10-2)18-21-36;1-3-5-6-4-2;1-2/h9,11-15,26-27,31-32H,5,10,16-25H2,1-4,6-8H3;3-4H,1-2,5-6H2;1-2H3/b11-9+,13-12-,15-14-,33-29+,34-30+;;
InChIKeyGOPZNRAEZJGFBF-OMHBOUAISA-N
XLogP11.60
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene?
The IUPAC name of ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene (CID 143336771) is ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene.
What is the SMILES notation for ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene?
The canonical SMILES for ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene is C=C(CCN(C)CN1CCC(CC)CC1)/C(C)=N/C1=C(\C)CC(/C=C\C=C\C)CC(C)/C=C\C(C)C1.C=CCCC=C.CC.
What is the InChIKey of ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene?
The InChIKey is GOPZNRAEZJGFBF-OMHBOUAISA-N. The full InChI is InChI=1S/C33H55N3.C6H10.C2H6/c1-9-11-12-13-32-22-26(3)14-15-27(4)23-33(29(6)24-32)34-30(7)28(5)16-19-35(8)25-36-20-17-31(10-2)18-21-36;1-3-5-6-4-2;1-2/h9,11-15,26-27,31-32H,5,10,16-25H2,1-4,6-8H3;3-4H,1-2,5-6H2;1-2H3/b11-9+,13-12-,15-14-,33-29+,34-30+;;.
What are the key properties of ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene?
ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene has a molecular weight of 606.04 g/mol, XLogP of 11.60, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene is sourced from PubChem (CID 143336771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).