5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane

C34H62N8 — CID 158835050

IUPAC5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
SMILESc1cc(CN2CCCN3CCN(CCCCNCC2)CC3)ccc1CN1CCCN2CCN(CCCCNCC1)CC2
InChIInChI=1S/C34H62N8/c1-3-15-37-23-27-39(28-24-37)17-5-19-41(21-13-35-11-1)31-33-7-9-34(10-8-33)32-42-20-6-18-40-29-25-38(26-30-40)16-4-2-12-36-14-22-42/h7-10,35-36H,1-6,11-32H2
InChIKeyZZJUPRWIENWNEH-UHFFFAOYSA-N
MW582.93 g/mol
LogP2.07
Rot. Bonds4

About 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane

5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane (PubChem CID 158835050) has the molecular formula C34H62N8 and a molecular weight of 582.93 g/mol. Its IUPAC name is 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane.

Molecular Properties

Compound Name5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
PubChem CID158835050
Molecular FormulaC34H62N8
Molecular Weight582.93 g/mol
Exact Mass582.51
IUPAC Name5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
SMILESc1cc(CN2CCCN3CCN(CCCCNCC2)CC3)ccc1CN1CCCN2CCN(CCCCNCC1)CC2
InChIInChI=1S/C34H62N8/c1-3-15-37-23-27-39(28-24-37)17-5-19-41(21-13-35-11-1)31-33-7-9-34(10-8-33)32-42-20-6-18-40-29-25-38(26-30-40)16-4-2-12-36-14-22-42/h7-10,35-36H,1-6,11-32H2
InChIKeyZZJUPRWIENWNEH-UHFFFAOYSA-N
XLogP2.07
TPSA43.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.93
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane with MolForge

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
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
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117459996
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane?
The IUPAC name of 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) is 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane.
What is the SMILES notation for 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane?
The canonical SMILES for 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane is c1cc(CN2CCCN3CCN(CCCCNCC2)CC3)ccc1CN1CCCN2CCN(CCCCNCC1)CC2.
What is the InChIKey of 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane?
The InChIKey is ZZJUPRWIENWNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N8/c1-3-15-37-23-27-39(28-24-37)17-5-19-41(21-13-35-11-1)31-33-7-9-34(10-8-33)32-42-20-6-18-40-29-25-38(26-30-40)16-4-2-12-36-14-22-42/h7-10,35-36H,1-6,11-32H2.
What are the key properties of 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane?
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane has a molecular weight of 582.93 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane is sourced from PubChem (CID 158835050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).