1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide

C30H68Br8N8O — CID 54580001

IUPAC1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.Cc1cc(CN2CCCNCCNCCCNCC2)c(C)cc1CN1CCCNCCNCCCNCC1.O
InChIInChI=1S/C30H58N8.8BrH.H2O/c1-27-23-30(26-38-20-6-12-34-16-14-32-8-4-10-36-18-22-38)28(2)24-29(27)25-37-19-5-11-33-15-13-31-7-3-9-35-17-21-37;;;;;;;;;/h23-24,31-36H,3-22,25-26H2,1-2H3;8*1H;1H2
InChIKeyKTTMPKPDGGFPNV-UHFFFAOYSA-N
MW1196.16 g/mol
LogP4.83
Rot. Bonds4

About 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide

1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide (PubChem CID 54580001) has the molecular formula C30H68Br8N8O and a molecular weight of 1196.16 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide.

Molecular Properties

Compound Name1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide
PubChem CID54580001
Molecular FormulaC30H68Br8N8O
Molecular Weight1196.16 g/mol
Exact Mass1187.90
IUPAC Name1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.Cc1cc(CN2CCCNCCNCCCNCC2)c(C)cc1CN1CCCNCCNCCCNCC1.O
InChIInChI=1S/C30H58N8.8BrH.H2O/c1-27-23-30(26-38-20-6-12-34-16-14-32-8-4-10-36-18-22-38)28(2)24-29(27)25-37-19-5-11-33-15-13-31-7-3-9-35-17-21-37;;;;;;;;;/h23-24,31-36H,3-22,25-26H2,1-2H3;8*1H;1H2
InChIKeyKTTMPKPDGGFPNV-UHFFFAOYSA-N
XLogP4.83
TPSA110.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.16
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide?
The IUPAC name of 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide (CID 54580001) is 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide.
What is the SMILES notation for 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide?
The canonical SMILES for 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide is Br.Br.Br.Br.Br.Br.Br.Br.Cc1cc(CN2CCCNCCNCCCNCC2)c(C)cc1CN1CCCNCCNCCCNCC1.O.
What is the InChIKey of 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide?
The InChIKey is KTTMPKPDGGFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N8.8BrH.H2O/c1-27-23-30(26-38-20-6-12-34-16-14-32-8-4-10-36-18-22-38)28(2)24-29(27)25-37-19-5-11-33-15-13-31-7-3-9-35-17-21-37;;;;;;;;;/h23-24,31-36H,3-22,25-26H2,1-2H3;8*1H;1H2.
What are the key properties of 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide?
1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide has a molecular weight of 1196.16 g/mol, XLogP of 4.83, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrate;octahydrobromide is sourced from PubChem (CID 54580001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).