4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

C29H54N2O — CID 167068678

IUPAC4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCCCCCCCC(CCCCC)OC1CCCC2C=NNC(C(C)CCCC)=C2CC1
InChIInChI=1S/C29H54N2O/c1-5-8-11-12-14-19-26(18-13-9-6-2)32-27-20-15-17-25-23-30-31-29(28(25)22-21-27)24(4)16-10-7-3/h23-27,31H,5-22H2,1-4H3
InChIKeyGMQWBQSFAJFGTO-UHFFFAOYSA-N
MW446.76 g/mol
LogP8.93
Rot. Bonds16

About 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (PubChem CID 167068678) has the molecular formula C29H54N2O and a molecular weight of 446.76 g/mol. Its IUPAC name is 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
PubChem CID167068678
Molecular FormulaC29H54N2O
Molecular Weight446.76 g/mol
Exact Mass446.42
IUPAC Name4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCCCCCCCC(CCCCC)OC1CCCC2C=NNC(C(C)CCCC)=C2CC1
InChIInChI=1S/C29H54N2O/c1-5-8-11-12-14-19-26(18-13-9-6-2)32-27-20-15-17-25-23-30-31-29(28(25)22-21-27)24(4)16-10-7-3/h23-27,31H,5-22H2,1-4H3
InChIKeyGMQWBQSFAJFGTO-UHFFFAOYSA-N
XLogP8.93
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The IUPAC name of 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (CID 167068678) is 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.
What is the SMILES notation for 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The canonical SMILES for 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is CCCCCCCC(CCCCC)OC1CCCC2C=NNC(C(C)CCCC)=C2CC1.
What is the InChIKey of 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The InChIKey is GMQWBQSFAJFGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O/c1-5-8-11-12-14-19-26(18-13-9-6-2)32-27-20-15-17-25-23-30-31-29(28(25)22-21-27)24(4)16-10-7-3/h23-27,31H,5-22H2,1-4H3.
What are the key properties of 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine has a molecular weight of 446.76 g/mol, XLogP of 8.93, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-yl-7-tridecan-6-yloxy-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is sourced from PubChem (CID 167068678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).