1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane

C24H54N8O3 — CID 18924355

IUPAC1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane
SMILESCOC(COCC(CN1CCNCCNCCNCC1)OC)CN1CCNCCNCCNCC1
InChIInChI=1S/C24H54N8O3/c1-33-23(19-31-15-11-27-7-3-25-4-8-28-12-16-31)21-35-22-24(34-2)20-32-17-13-29-9-5-26-6-10-30-14-18-32/h23-30H,3-22H2,1-2H3
InChIKeyGBXJFRUADFJUNI-UHFFFAOYSA-N
MW502.75 g/mol
LogP-2.80
Rot. Bonds10

About 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane

1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 18924355) has the molecular formula C24H54N8O3 and a molecular weight of 502.75 g/mol. Its IUPAC name is 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane
PubChem CID18924355
Molecular FormulaC24H54N8O3
Molecular Weight502.75 g/mol
Exact Mass502.43
IUPAC Name1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane
SMILESCOC(COCC(CN1CCNCCNCCNCC1)OC)CN1CCNCCNCCNCC1
InChIInChI=1S/C24H54N8O3/c1-33-23(19-31-15-11-27-7-3-25-4-8-28-12-16-31)21-35-22-24(34-2)20-32-17-13-29-9-5-26-6-10-30-14-18-32/h23-30H,3-22H2,1-2H3
InChIKeyGBXJFRUADFJUNI-UHFFFAOYSA-N
XLogP-2.80
TPSA106.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane with MolForge

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Related Compounds

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1-butyl-4-(2,3-dimethoxypropyl)piperazine
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1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol
CID 143318339
ethanol;1-(3-methoxybutyl)-1,4,7-triazonane
CID 70236952
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CID 15255603

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane (CID 18924355) is 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane is COC(COCC(CN1CCNCCNCCNCC1)OC)CN1CCNCCNCCNCC1.
What is the InChIKey of 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is GBXJFRUADFJUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H54N8O3/c1-33-23(19-31-15-11-27-7-3-25-4-8-28-12-16-31)21-35-22-24(34-2)20-32-17-13-29-9-5-26-6-10-30-14-18-32/h23-30H,3-22H2,1-2H3.
What are the key properties of 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane?
1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 502.75 g/mol, XLogP of -2.80, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 18924355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).