CID 173331089

C32H55AlN8O — CID 173331089

IUPAC—
SMILES[Al]OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H55N8O.Al/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h16-40H,1-15H2;/q-1;+1
InChIKeyQFKJBQKOEXHEOG-UHFFFAOYSA-N
MW594.83 g/mol
LogP1.68
Rot. Bonds1

About CID 173331089

CID 173331089 (PubChem CID 173331089) has the molecular formula C32H55AlN8O and a molecular weight of 594.83 g/mol.

Molecular Properties

Compound NameCID 173331089
PubChem CID173331089
Molecular FormulaC32H55AlN8O
Molecular Weight594.83 g/mol
Exact Mass594.43
IUPAC Name—
SMILES[Al]OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H55N8O.Al/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h16-40H,1-15H2;/q-1;+1
InChIKeyQFKJBQKOEXHEOG-UHFFFAOYSA-N
XLogP1.68
TPSA105.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 51.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

alumane;hydroxy-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yloxy)-oxophosphanium
CID 175177199
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl hydrogen sulfite
CID 173372422
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl sulfite
CID 172995475
5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174366624
cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate
CID 174523809
nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate
CID 174574602
cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl sulfamate
CID 174991410
bis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)methanone
CID 174259267
5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 5246615
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;ytterbium
CID 173214705
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;yttrium
CID 173092154
5-bromo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;copper
CID 173315614

Frequently Asked Questions

What is the IUPAC name of CID 173331089?
The IUPAC name of CID 173331089 (CID 173331089) is not available.
What is the SMILES notation for CID 173331089?
The canonical SMILES for CID 173331089 is [Al]OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of CID 173331089?
The InChIKey is QFKJBQKOEXHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8O.Al/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h16-40H,1-15H2;/q-1;+1.
What are the key properties of CID 173331089?
CID 173331089 has a molecular weight of 594.83 g/mol, XLogP of 1.68, 1 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173331089 is sourced from PubChem (CID 173331089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).