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

C27H52N12 — CID 57393419

IUPAC1-[[1-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
SMILESc1c(CN2CCCNCCCNCCC2)nnn1CCCn1cc(CN2CCCNCCCNCCC2)nn1
InChIInChI=1S/C27H52N12/c1-8-28-12-3-16-36(17-4-13-29-9-1)22-26-24-38(34-32-26)20-7-21-39-25-27(33-35-39)23-37-18-5-14-30-10-2-11-31-15-6-19-37/h24-25,28-31H,1-23H2
InChIKeyRSFAXNBKIUERCW-UHFFFAOYSA-N
MW544.80 g/mol
LogP0.29
Rot. Bonds8

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

1-[[1-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane (PubChem CID 57393419) has the molecular formula C27H52N12 and a molecular weight of 544.80 g/mol. Its IUPAC name is 1-[[1-[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-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
PubChem CID57393419
Molecular FormulaC27H52N12
Molecular Weight544.80 g/mol
Exact Mass544.44
IUPAC Name1-[[1-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
SMILESc1c(CN2CCCNCCCNCCC2)nnn1CCCn1cc(CN2CCCNCCCNCCC2)nn1
InChIInChI=1S/C27H52N12/c1-8-28-12-3-16-36(17-4-13-29-9-1)22-26-24-38(34-32-26)20-7-21-39-25-27(33-35-39)23-37-18-5-14-30-10-2-11-31-15-6-19-37/h24-25,28-31H,1-23H2
InChIKeyRSFAXNBKIUERCW-UHFFFAOYSA-N
XLogP0.29
TPSA116.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[[1-[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-[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-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane (CID 57393419) is 1-[[1-[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-[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-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane is c1c(CN2CCCNCCCNCCC2)nnn1CCCn1cc(CN2CCCNCCCNCCC2)nn1.
What is the InChIKey of 1-[[1-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane?
The InChIKey is RSFAXNBKIUERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N12/c1-8-28-12-3-16-36(17-4-13-29-9-1)22-26-24-38(34-32-26)20-7-21-39-25-27(33-35-39)23-37-18-5-14-30-10-2-11-31-15-6-19-37/h24-25,28-31H,1-23H2.
What are the key properties of 1-[[1-[3-[4-(1,5,9-triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane?
1-[[1-[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 544.80 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[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 57393419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).