11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide

C28H62Br8N8 — CID 142646286

IUPAC11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1
InChIInChI=1S/C28H54N8.8BrH/c1-9-29-13-17-33-18-14-30-10-2-22-35(21-1)25-27-5-7-28(8-6-27)26-36-23-3-11-31-15-19-34-20-16-32-12-4-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
InChIKeyCCSKHEMESKYLAV-UHFFFAOYSA-N
MW1150.09 g/mol
LogP5.04
Rot. Bonds4

About 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide

11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide (PubChem CID 142646286) has the molecular formula C28H62Br8N8 and a molecular weight of 1150.09 g/mol. Its IUPAC name is 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide.

Molecular Properties

Compound Name11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
PubChem CID142646286
Molecular FormulaC28H62Br8N8
Molecular Weight1150.09 g/mol
Exact Mass1141.86
IUPAC Name11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1
InChIInChI=1S/C28H54N8.8BrH/c1-9-29-13-17-33-18-14-30-10-2-22-35(21-1)25-27-5-7-28(8-6-27)26-36-23-3-11-31-15-19-34-20-16-32-12-4-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
InChIKeyCCSKHEMESKYLAV-UHFFFAOYSA-N
XLogP5.04
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.09
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 57281741
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325

Frequently Asked Questions

What is the IUPAC name of 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide?
The IUPAC name of 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide (CID 142646286) is 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide.
What is the SMILES notation for 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide?
The canonical SMILES for 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide is Br.Br.Br.Br.Br.Br.Br.Br.c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1.
What is the InChIKey of 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide?
The InChIKey is CCSKHEMESKYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N8.8BrH/c1-9-29-13-17-33-18-14-30-10-2-22-35(21-1)25-27-5-7-28(8-6-27)26-36-23-3-11-31-15-19-34-20-16-32-12-4-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H.
What are the key properties of 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide?
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide has a molecular weight of 1150.09 g/mol, XLogP of 5.04, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide is sourced from PubChem (CID 142646286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).