7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C37H71N12+ — CID 174086771

IUPAC7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCC1CNC2C3NC(NC4NC(NC5C6NCC(CC)CC6C(NC6NC(N3)C3CC(CC)CNC63)[NH+]5C)C3CC(CC)CNC43)C2C1
InChIInChI=1S/C37H70N12/c1-6-18-10-22-26(38-14-18)33-42-30(22)43-34-27-24(12-20(8-3)15-39-27)32(46-34)47-37-29-25(13-21(9-4)17-41-29)36(49(37)5)48-35-28-23(31(44-33)45-35)11-19(7-2)16-40-28/h18-48H,6-17H2,1-5H3/p+1
InChIKeyKGMDNWWXUYREIX-UHFFFAOYSA-O
MW684.06 g/mol
LogP-1.68
Rot. Bonds4

About 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 174086771) has the molecular formula C37H71N12+ and a molecular weight of 684.06 g/mol. Its IUPAC name is 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID174086771
Molecular FormulaC37H71N12+
Molecular Weight684.06 g/mol
Exact Mass683.59
IUPAC Name7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCC1CNC2C3NC(NC4NC(NC5C6NCC(CC)CC6C(NC6NC(N3)C3CC(CC)CNC63)[NH+]5C)C3CC(CC)CNC43)C2C1
InChIInChI=1S/C37H70N12/c1-6-18-10-22-26(38-14-18)33-42-30(22)43-34-27-24(12-20(8-3)15-39-27)32(46-34)47-37-29-25(13-21(9-4)17-41-29)36(49(37)5)48-35-28-23(31(44-33)45-35)11-19(7-2)16-40-28/h18-48H,6-17H2,1-5H3/p+1
InChIKeyKGMDNWWXUYREIX-UHFFFAOYSA-O
XLogP-1.68
TPSA136.77 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.06
LogP ≤ 5-1.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Analyze 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 174086771) is 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CCC1CNC2C3NC(NC4NC(NC5C6NCC(CC)CC6C(NC6NC(N3)C3CC(CC)CNC63)[NH+]5C)C3CC(CC)CNC43)C2C1.
What is the InChIKey of 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is KGMDNWWXUYREIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H70N12/c1-6-18-10-22-26(38-14-18)33-42-30(22)43-34-27-24(12-20(8-3)15-39-27)32(46-34)47-37-29-25(13-21(9-4)17-41-29)36(49(37)5)48-35-28-23(31(44-33)45-35)11-19(7-2)16-40-28/h18-48H,6-17H2,1-5H3/p+1.
What are the key properties of 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 684.06 g/mol, XLogP of -1.68, 4 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,25,34-tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 174086771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).