acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide

C32H78Br8N8O6 — CID 54587637

IUPACacetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.CC(=O)O.O.O.O.O.c1cc(CN2CCCNCCCNCCNCCC2)ccc1CN1CCCNCCCNCCNCCC1
InChIInChI=1S/C30H58N8.C2H4O2.8BrH.4H2O/c1-11-31-15-3-23-37(25-5-17-35-21-19-33-13-1)27-29-7-9-30(10-8-29)28-38-24-4-16-32-12-2-14-34-20-22-36-18-6-26-38;1-2(3)4;;;;;;;;;;;;/h7-10,31-36H,1-6,11-28H2;1H3,(H,3,4);8*1H;4*1H2
InChIKeyBKUBXEJEVGNEMT-UHFFFAOYSA-N
MW1310.26 g/mol
LogP2.61
Rot. Bonds4

About acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide

acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide (PubChem CID 54587637) has the molecular formula C32H78Br8N8O6 and a molecular weight of 1310.26 g/mol. Its IUPAC name is acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide.

Molecular Properties

Compound Nameacetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
PubChem CID54587637
Molecular FormulaC32H78Br8N8O6
Molecular Weight1310.26 g/mol
Exact Mass1301.95
IUPAC Nameacetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.CC(=O)O.O.O.O.O.c1cc(CN2CCCNCCCNCCNCCC2)ccc1CN1CCCNCCCNCCNCCC1
InChIInChI=1S/C30H58N8.C2H4O2.8BrH.4H2O/c1-11-31-15-3-23-37(25-5-17-35-21-19-33-13-1)27-29-7-9-30(10-8-29)28-38-24-4-16-32-12-2-14-34-20-22-36-18-6-26-38;1-2(3)4;;;;;;;;;;;;/h7-10,31-36H,1-6,11-28H2;1H3,(H,3,4);8*1H;4*1H2
InChIKeyBKUBXEJEVGNEMT-UHFFFAOYSA-N
XLogP2.61
TPSA241.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.26
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide with MolForge

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Related Compounds

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acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
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2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide?
The IUPAC name of acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide (CID 54587637) is acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide.
What is the SMILES notation for acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide?
The canonical SMILES for acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide is Br.Br.Br.Br.Br.Br.Br.Br.CC(=O)O.O.O.O.O.c1cc(CN2CCCNCCCNCCNCCC2)ccc1CN1CCCNCCCNCCNCCC1.
What is the InChIKey of acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide?
The InChIKey is BKUBXEJEVGNEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N8.C2H4O2.8BrH.4H2O/c1-11-31-15-3-23-37(25-5-17-35-21-19-33-13-1)27-29-7-9-30(10-8-29)28-38-24-4-16-32-12-2-14-34-20-22-36-18-6-26-38;1-2(3)4;;;;;;;;;;;;/h7-10,31-36H,1-6,11-28H2;1H3,(H,3,4);8*1H;4*1H2.
What are the key properties of acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide?
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide has a molecular weight of 1310.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide is sourced from PubChem (CID 54587637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).