1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane

C38H60N12 — CID 57395147

IUPAC1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
SMILESc1ccc2c(CC(Cn3cc(CN4CCCNCCCNCCC4)nn3)Cn3cc(CN4CCCNCCCNCCC4)nn3)cccc2c1
InChIInChI=1S/C38H60N12/c1-2-13-38-34(10-1)11-3-12-35(38)26-33(27-49-31-36(43-45-49)29-47-22-6-18-39-14-4-15-40-19-7-23-47)28-50-32-37(44-46-50)30-48-24-8-20-41-16-5-17-42-21-9-25-48/h1-3,10-13,31-33,39-42H,4-9,14-30H2
InChIKeyYJUHTCAMVQTNDF-UHFFFAOYSA-N
MW684.98 g/mol
LogP2.91
Rot. Bonds10

About 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane

1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane (PubChem CID 57395147) has the molecular formula C38H60N12 and a molecular weight of 684.98 g/mol. Its IUPAC name is 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
PubChem CID57395147
Molecular FormulaC38H60N12
Molecular Weight684.98 g/mol
Exact Mass684.51
IUPAC Name1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
SMILESc1ccc2c(CC(Cn3cc(CN4CCCNCCCNCCC4)nn3)Cn3cc(CN4CCCNCCCNCCC4)nn3)cccc2c1
InChIInChI=1S/C38H60N12/c1-2-13-38-34(10-1)11-3-12-35(38)26-33(27-49-31-36(43-45-49)29-47-22-6-18-39-14-4-15-40-19-7-23-47)28-50-32-37(44-46-50)30-48-24-8-20-41-16-5-17-42-21-9-25-48/h1-3,10-13,31-33,39-42H,4-9,14-30H2
InChIKeyYJUHTCAMVQTNDF-UHFFFAOYSA-N
XLogP2.91
TPSA116.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.98
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane?
The IUPAC name of 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane (CID 57395147) is 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane.
What is the SMILES notation for 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane?
The canonical SMILES for 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane is c1ccc2c(CC(Cn3cc(CN4CCCNCCCNCCC4)nn3)Cn3cc(CN4CCCNCCCNCCC4)nn3)cccc2c1.
What is the InChIKey of 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane?
The InChIKey is YJUHTCAMVQTNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N12/c1-2-13-38-34(10-1)11-3-12-35(38)26-33(27-49-31-36(43-45-49)29-47-22-6-18-39-14-4-15-40-19-7-23-47)28-50-32-37(44-46-50)30-48-24-8-20-41-16-5-17-42-21-9-25-48/h1-3,10-13,31-33,39-42H,4-9,14-30H2.
What are the key properties of 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane?
1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane has a molecular weight of 684.98 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(naphthalen-1-ylmethyl)-3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane is sourced from PubChem (CID 57395147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).