1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

C26H48N2 — CID 167260414

IUPAC1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCCCCC(CC)C1=NNC=C2CCC(C(CCCC)CCCC)CCCC21
InChIInChI=1S/C26H48N2/c1-5-9-13-21(8-4)26-25-17-12-16-23(18-19-24(25)20-27-28-26)22(14-10-6-2)15-11-7-3/h20-23,25,27H,5-19H2,1-4H3
InChIKeyAXGRIPPDZGFVEJ-UHFFFAOYSA-N
MW388.68 g/mol
LogP8.24
Rot. Bonds12

About 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (PubChem CID 167260414) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
PubChem CID167260414
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCCCCC(CC)C1=NNC=C2CCC(C(CCCC)CCCC)CCCC21
InChIInChI=1S/C26H48N2/c1-5-9-13-21(8-4)26-25-17-12-16-23(18-19-24(25)20-27-28-26)22(14-10-6-2)15-11-7-3/h20-23,25,27H,5-19H2,1-4H3
InChIKeyAXGRIPPDZGFVEJ-UHFFFAOYSA-N
XLogP8.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The IUPAC name of 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (CID 167260414) is 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.
What is the SMILES notation for 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The canonical SMILES for 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is CCCCC(CC)C1=NNC=C2CCC(C(CCCC)CCCC)CCCC21.
What is the InChIKey of 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The InChIKey is AXGRIPPDZGFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2/c1-5-9-13-21(8-4)26-25-17-12-16-23(18-19-24(25)20-27-28-26)22(14-10-6-2)15-11-7-3/h20-23,25,27H,5-19H2,1-4H3.
What are the key properties of 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine has a molecular weight of 388.68 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yl-7-nonan-5-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is sourced from PubChem (CID 167260414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).