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

C32H59AlN8O3P+ — CID 175177199

IUPACalumane;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
SMILESO=[P+](O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[AlH3]
InChIInChI=1S/C32H55N8O3P.Al.3H/c41-44(42)43-23-15-7-14-22-24(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;;;;/p+1
InChIKeyKKJNHHYASQRPRH-UHFFFAOYSA-O
MW661.83 g/mol
LogP1.07
Rot. Bonds2

About 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

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 (PubChem CID 175177199) has the molecular formula C32H59AlN8O3P+ and a molecular weight of 661.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namealumane;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
PubChem CID175177199
Molecular FormulaC32H59AlN8O3P+
Molecular Weight661.83 g/mol
Exact Mass661.43
IUPAC Namealumane;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
SMILESO=[P+](O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[AlH3]
InChIInChI=1S/C32H55N8O3P.Al.3H/c41-44(42)43-23-15-7-14-22-24(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;;;;/p+1
InChIKeyKKJNHHYASQRPRH-UHFFFAOYSA-O
XLogP1.07
TPSA142.77 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 51.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[P+](O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[AlH3].
What is the InChIKey of 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?
The InChIKey is KKJNHHYASQRPRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H55N8O3P.Al.3H/c41-44(42)43-23-15-7-14-22-24(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;;;;/p+1.
What are the key properties of 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?
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 has a molecular weight of 661.83 g/mol, XLogP of 1.07, 2 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175177199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).