6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C42H46N2 — CID 144783648

IUPAC6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCC(C)=CCC/C(C)=C/Cn1ccc2c3ccc4c(ccc5c4ccc4c5ccn4C/C=C(\C)CCC=C(C)C)c3ccc21
InChIInChI=1S/C42H46N2/c1-29(2)9-7-11-31(5)21-25-43-27-23-39-37-15-13-34-33(35(37)17-19-41(39)43)14-16-38-36(34)18-20-42-40(38)24-28-44(42)26-22-32(6)12-8-10-30(3)4/h9-10,13-24,27-28H,7-8,11-12,25-26H2,1-6H3/b31-21+,32-22+
InChIKeyKQKPPCIZZGMZHZ-RWRHWQIFSA-N
MW578.84 g/mol
LogP12.44
Rot. Bonds10

About 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 144783648) has the molecular formula C42H46N2 and a molecular weight of 578.84 g/mol. Its IUPAC name is 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID144783648
Molecular FormulaC42H46N2
Molecular Weight578.84 g/mol
Exact Mass578.37
IUPAC Name6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCC(C)=CCC/C(C)=C/Cn1ccc2c3ccc4c(ccc5c4ccc4c5ccn4C/C=C(\C)CCC=C(C)C)c3ccc21
InChIInChI=1S/C42H46N2/c1-29(2)9-7-11-31(5)21-25-43-27-23-39-37-15-13-34-33(35(37)17-19-41(39)43)14-16-38-36(34)18-20-42-40(38)24-28-44(42)26-22-32(6)12-8-10-30(3)4/h9-10,13-24,27-28H,7-8,11-12,25-26H2,1-6H3/b31-21+,32-22+
InChIKeyKQKPPCIZZGMZHZ-RWRHWQIFSA-N
XLogP12.44
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Related Compounds

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(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
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(6E)-2,6,10,10-tetramethylundeca-2,6-diene
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Frequently Asked Questions

What is the IUPAC name of 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 144783648) is 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CC(C)=CCC/C(C)=C/Cn1ccc2c3ccc4c(ccc5c4ccc4c5ccn4C/C=C(\C)CCC=C(C)C)c3ccc21.
What is the InChIKey of 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is KQKPPCIZZGMZHZ-RWRHWQIFSA-N. The full InChI is InChI=1S/C42H46N2/c1-29(2)9-7-11-31(5)21-25-43-27-23-39-37-15-13-34-33(35(37)17-19-41(39)43)14-16-38-36(34)18-20-42-40(38)24-28-44(42)26-22-32(6)12-8-10-30(3)4/h9-10,13-24,27-28H,7-8,11-12,25-26H2,1-6H3/b31-21+,32-22+.
What are the key properties of 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 578.84 g/mol, XLogP of 12.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 144783648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).