(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine

C28H54N4O — CID 174038052

IUPAC(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine
SMILESCC/C=C(/NCCOCC)C1=C(C)CNC(CN(C)[C@H](CC)CCC/C(C)=C/[C@@H](C)CN)C1
InChIInChI=1S/C28H54N4O/c1-8-12-28(30-15-16-33-10-3)27-18-25(31-20-24(27)6)21-32(7)26(9-2)14-11-13-22(4)17-23(5)19-29/h12,17,23,25-26,30-31H,8-11,13-16,18-21,29H2,1-7H3/b22-17+,28-12+/t23-,25?,26-/m1/s1
InChIKeyXJQWHJMWHFTECH-GGLBKOROSA-N
MW462.77 g/mol
LogP5.01
Rot. Bonds17

About (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine

(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine (PubChem CID 174038052) has the molecular formula C28H54N4O and a molecular weight of 462.77 g/mol. Its IUPAC name is (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine.

Molecular Properties

Compound Name(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine
PubChem CID174038052
Molecular FormulaC28H54N4O
Molecular Weight462.77 g/mol
Exact Mass462.43
IUPAC Name(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine
SMILESCC/C=C(/NCCOCC)C1=C(C)CNC(CN(C)[C@H](CC)CCC/C(C)=C/[C@@H](C)CN)C1
InChIInChI=1S/C28H54N4O/c1-8-12-28(30-15-16-33-10-3)27-18-25(31-20-24(27)6)21-32(7)26(9-2)14-11-13-22(4)17-23(5)19-29/h12,17,23,25-26,30-31H,8-11,13-16,18-21,29H2,1-7H3/b22-17+,28-12+/t23-,25?,26-/m1/s1
InChIKeyXJQWHJMWHFTECH-GGLBKOROSA-N
XLogP5.01
TPSA62.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine?
The IUPAC name of (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine (CID 174038052) is (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine.
What is the SMILES notation for (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine?
The canonical SMILES for (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine is CC/C=C(/NCCOCC)C1=C(C)CNC(CN(C)[C@H](CC)CCC/C(C)=C/[C@@H](C)CN)C1.
What is the InChIKey of (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine?
The InChIKey is XJQWHJMWHFTECH-GGLBKOROSA-N. The full InChI is InChI=1S/C28H54N4O/c1-8-12-28(30-15-16-33-10-3)27-18-25(31-20-24(27)6)21-32(7)26(9-2)14-11-13-22(4)17-23(5)19-29/h12,17,23,25-26,30-31H,8-11,13-16,18-21,29H2,1-7H3/b22-17+,28-12+/t23-,25?,26-/m1/s1.
What are the key properties of (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine?
(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine has a molecular weight of 462.77 g/mol, XLogP of 5.01, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine is sourced from PubChem (CID 174038052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).