2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper

C34H62CuN10O5S2 — CID 173300807

IUPAC2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper
SMILESNCCN(S(=O)(=O)O)S(=O)(=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu]
InChIInChI=1S/C34H62N10O5S2.Cu/c35-16-17-44(51(47,48)49)50(45,46)25-15-7-14-24-26(25)34-42-32-23-13-6-5-12-22(23)30(40-32)38-28-19-9-2-1-8-18(19)27(36-28)37-29-20-10-3-4-11-21(20)31(39-29)41-33(24)43-34;/h18-34,36-43H,1-17,35H2,(H,47,48,49);
InChIKeyUIYFATQLVCWAAR-UHFFFAOYSA-N
MW818.61 g/mol
LogP-0.03
Rot. Bonds5

About 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper

2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper (PubChem CID 173300807) has the molecular formula C34H62CuN10O5S2 and a molecular weight of 818.61 g/mol. Its IUPAC name is 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper.

Molecular Properties

Compound Name2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper
PubChem CID173300807
Molecular FormulaC34H62CuN10O5S2
Molecular Weight818.61 g/mol
Exact Mass817.36
IUPAC Name2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper
SMILESNCCN(S(=O)(=O)O)S(=O)(=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu]
InChIInChI=1S/C34H62N10O5S2.Cu/c35-16-17-44(51(47,48)49)50(45,46)25-15-7-14-24-26(25)34-42-32-23-13-6-5-12-22(23)30(40-32)38-28-19-9-2-1-8-18(19)27(36-28)37-29-20-10-3-4-11-21(20)31(39-29)41-33(24)43-34;/h18-34,36-43H,1-17,35H2,(H,47,48,49);
InChIKeyUIYFATQLVCWAAR-UHFFFAOYSA-N
XLogP-0.03
TPSA214.01 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.61
LogP ≤ 5-0.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper?
The IUPAC name of 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper (CID 173300807) is 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper.
What is the SMILES notation for 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper?
The canonical SMILES for 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper is NCCN(S(=O)(=O)O)S(=O)(=O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu].
What is the InChIKey of 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper?
The InChIKey is UIYFATQLVCWAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N10O5S2.Cu/c35-16-17-44(51(47,48)49)50(45,46)25-15-7-14-24-26(25)34-42-32-23-13-6-5-12-22(23)30(40-32)38-28-19-9-2-1-8-18(19)27(36-28)37-29-20-10-3-4-11-21(20)31(39-29)41-33(24)43-34;/h18-34,36-43H,1-17,35H2,(H,47,48,49);.
What are the key properties of 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper?
2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper has a molecular weight of 818.61 g/mol, XLogP of -0.03, 5 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl(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-ylsulfonyl)sulfamic acid;copper is sourced from PubChem (CID 173300807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).