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

C29H55N12+ — CID 174086775

IUPAC37-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
SMILESC[NH+]1C2NC3NC(NC4NC(NC5NC(NC1C1NCCCC12)C1CCCNC51)C1CCCNC41)C1CCCNC31
InChIInChI=1S/C29H54N12/c1-41-28-17-9-5-13-33-21(17)29(41)39-24-16-8-4-11-31-19(16)26(38-24)35-22-14-6-2-10-30-18(14)25(34-22)36-23-15-7-3-12-32-20(15)27(37-23)40-28/h14-40H,2-13H2,1H3/p+1
InChIKeyUZLOCATXGMFANU-UHFFFAOYSA-O
MW571.84 g/mol
LogP-4.22
Rot. Bonds

About 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

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 174086775) has the molecular formula C29H55N12+ and a molecular weight of 571.84 g/mol. Its IUPAC name is 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 Name37-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 CID174086775
Molecular FormulaC29H55N12+
Molecular Weight571.84 g/mol
Exact Mass571.47
IUPAC Name37-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
SMILESC[NH+]1C2NC3NC(NC4NC(NC5NC(NC1C1NCCCC12)C1CCCNC51)C1CCCNC41)C1CCCNC31
InChIInChI=1S/C29H54N12/c1-41-28-17-9-5-13-33-21(17)29(41)39-24-16-8-4-11-31-19(16)26(38-24)35-22-14-6-2-10-30-18(14)25(34-22)36-23-15-7-3-12-32-20(15)27(37-23)40-28/h14-40H,2-13H2,1H3/p+1
InChIKeyUZLOCATXGMFANU-UHFFFAOYSA-O
XLogP-4.22
TPSA136.77 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 5-4.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Analyze 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 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 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 174086775) is 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 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 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 C[NH+]1C2NC3NC(NC4NC(NC5NC(NC1C1NCCCC12)C1CCCNC51)C1CCCNC41)C1CCCNC31.
What is the InChIKey of 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 UZLOCATXGMFANU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H54N12/c1-41-28-17-9-5-13-33-21(17)29(41)39-24-16-8-4-11-31-19(16)26(38-24)35-22-14-6-2-10-30-18(14)25(34-22)36-23-15-7-3-12-32-20(15)27(37-23)40-28/h14-40H,2-13H2,1H3/p+1.
What are the key properties of 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?
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 571.84 g/mol, XLogP of -4.22, 0 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 174086775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).