1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane

C31H62N8 — CID 101205585

IUPAC1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane
SMILESCC(C)N1CCN(CCc2cc(CCN3CCN(C(C)C)CCN(C(C)C)CC3)[nH]n2)CCN(C(C)C)CC1
InChIInChI=1S/C31H62N8/c1-26(2)36-17-13-34(14-18-37(22-21-36)27(3)4)11-9-30-25-31(33-32-30)10-12-35-15-19-38(28(5)6)23-24-39(20-16-35)29(7)8/h25-29H,9-24H2,1-8H3,(H,32,33)
InChIKeyKDFIPTUUJAGNOI-UHFFFAOYSA-N
MW546.89 g/mol
LogP2.97
Rot. Bonds10

About 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane

1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane (PubChem CID 101205585) has the molecular formula C31H62N8 and a molecular weight of 546.89 g/mol. Its IUPAC name is 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane.

Molecular Properties

Compound Name1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane
PubChem CID101205585
Molecular FormulaC31H62N8
Molecular Weight546.89 g/mol
Exact Mass546.51
IUPAC Name1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane
SMILESCC(C)N1CCN(CCc2cc(CCN3CCN(C(C)C)CCN(C(C)C)CC3)[nH]n2)CCN(C(C)C)CC1
InChIInChI=1S/C31H62N8/c1-26(2)36-17-13-34(14-18-37(22-21-36)27(3)4)11-9-30-25-31(33-32-30)10-12-35-15-19-38(28(5)6)23-24-39(20-16-35)29(7)8/h25-29H,9-24H2,1-8H3,(H,32,33)
InChIKeyKDFIPTUUJAGNOI-UHFFFAOYSA-N
XLogP2.97
TPSA48.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.89
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane?
The IUPAC name of 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane (CID 101205585) is 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane.
What is the SMILES notation for 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane?
The canonical SMILES for 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane is CC(C)N1CCN(CCc2cc(CCN3CCN(C(C)C)CCN(C(C)C)CC3)[nH]n2)CCN(C(C)C)CC1.
What is the InChIKey of 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane?
The InChIKey is KDFIPTUUJAGNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N8/c1-26(2)36-17-13-34(14-18-37(22-21-36)27(3)4)11-9-30-25-31(33-32-30)10-12-35-15-19-38(28(5)6)23-24-39(20-16-35)29(7)8/h25-29H,9-24H2,1-8H3,(H,32,33).
What are the key properties of 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane?
1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane has a molecular weight of 546.89 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]ethyl]-1H-pyrazol-5-yl]ethyl]-4,7-di(propan-2-yl)-1,4,7-triazonane is sourced from PubChem (CID 101205585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).