ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)

C28H60N6 — CID 162053604

IUPACethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
SMILESCC.CC.CC.CC.CC.Cn1nnc2c1CCCCCC2.Cn1nnc2c1CCCCCC2
InChIInChI=1S/2C9H15N3.5C2H6/c2*1-12-9-7-5-3-2-4-6-8(9)10-11-12;5*1-2/h2*2-7H2,1H3;5*1-2H3
InChIKeyYYWKDYQUAJKAPN-UHFFFAOYSA-N
MW480.83 g/mol
LogP8.08
Rot. Bonds

About ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)

ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole) (PubChem CID 162053604) has the molecular formula C28H60N6 and a molecular weight of 480.83 g/mol. Its IUPAC name is ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole).

Molecular Properties

Compound Nameethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
PubChem CID162053604
Molecular FormulaC28H60N6
Molecular Weight480.83 g/mol
Exact Mass480.49
IUPAC Nameethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
SMILESCC.CC.CC.CC.CC.Cn1nnc2c1CCCCCC2.Cn1nnc2c1CCCCCC2
InChIInChI=1S/2C9H15N3.5C2H6/c2*1-12-9-7-5-3-2-4-6-8(9)10-11-12;5*1-2/h2*2-7H2,1H3;5*1-2H3
InChIKeyYYWKDYQUAJKAPN-UHFFFAOYSA-N
XLogP8.08
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)?
The IUPAC name of ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole) (CID 162053604) is ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole).
What is the SMILES notation for ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)?
The canonical SMILES for ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole) is CC.CC.CC.CC.CC.Cn1nnc2c1CCCCCC2.Cn1nnc2c1CCCCCC2.
What is the InChIKey of ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)?
The InChIKey is YYWKDYQUAJKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15N3.5C2H6/c2*1-12-9-7-5-3-2-4-6-8(9)10-11-12;5*1-2/h2*2-7H2,1H3;5*1-2H3.
What are the key properties of ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)?
ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole) has a molecular weight of 480.83 g/mol, XLogP of 8.08, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole) is sourced from PubChem (CID 162053604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).