3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine

C29H57N3O — CID 23374283

IUPAC3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine
SMILESCCCCN(CCCC)C1=COCC(N(CCCC)CCCC)=C1N(CCCC)CCCC
InChIInChI=1S/C29H57N3O/c1-7-13-19-30(20-14-8-2)27-25-33-26-28(31(21-15-9-3)22-16-10-4)29(27)32(23-17-11-5)24-18-12-6/h25H,7-24,26H2,1-6H3
InChIKeyDANDVICXXNUMHP-UHFFFAOYSA-N
MW463.80 g/mol
LogP7.78
Rot. Bonds21

About 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine

3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine (PubChem CID 23374283) has the molecular formula C29H57N3O and a molecular weight of 463.80 g/mol. Its IUPAC name is 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine.

Molecular Properties

Compound Name3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine
PubChem CID23374283
Molecular FormulaC29H57N3O
Molecular Weight463.80 g/mol
Exact Mass463.45
IUPAC Name3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine
SMILESCCCCN(CCCC)C1=COCC(N(CCCC)CCCC)=C1N(CCCC)CCCC
InChIInChI=1S/C29H57N3O/c1-7-13-19-30(20-14-8-2)27-25-33-26-28(31(21-15-9-3)22-16-10-4)29(27)32(23-17-11-5)24-18-12-6/h25H,7-24,26H2,1-6H3
InChIKeyDANDVICXXNUMHP-UHFFFAOYSA-N
XLogP7.78
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine?
The IUPAC name of 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine (CID 23374283) is 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine.
What is the SMILES notation for 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine?
The canonical SMILES for 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine is CCCCN(CCCC)C1=COCC(N(CCCC)CCCC)=C1N(CCCC)CCCC.
What is the InChIKey of 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine?
The InChIKey is DANDVICXXNUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N3O/c1-7-13-19-30(20-14-8-2)27-25-33-26-28(31(21-15-9-3)22-16-10-4)29(27)32(23-17-11-5)24-18-12-6/h25H,7-24,26H2,1-6H3.
What are the key properties of 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine?
3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine has a molecular weight of 463.80 g/mol, XLogP of 7.78, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,4-N,4-N,5-N,5-N-hexabutyl-2H-pyran-3,4,5-triamine is sourced from PubChem (CID 23374283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).