6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C32H64N12+4 — CID 91368076

IUPAC6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC[NH+]1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C[NH+](C)CCC63)C3C[NH+](C)CCC53)C3C[NH+](C)CCC43)C2C1
InChIInChI=1S/C32H60N12/c1-41-9-5-17-21(13-41)29-33-25(17)38-30-23-15-43(3)11-7-19(23)27(35-30)40-32-24-16-44(4)12-8-20(24)28(36-32)39-31-22-14-42(2)10-6-18(22)26(34-31)37-29/h17-40H,5-16H2,1-4H3/p+4
InChIKeyPMOORCREASZOTP-UHFFFAOYSA-R
MW616.95 g/mol
LogP-8.02
Rot. Bonds

About 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 91368076) has the molecular formula C32H64N12+4 and a molecular weight of 616.95 g/mol. Its IUPAC name is 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID91368076
Molecular FormulaC32H64N12+4
Molecular Weight616.95 g/mol
Exact Mass616.54
IUPAC Name6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC[NH+]1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C[NH+](C)CCC63)C3C[NH+](C)CCC53)C3C[NH+](C)CCC43)C2C1
InChIInChI=1S/C32H60N12/c1-41-9-5-17-21(13-41)29-33-25(17)38-30-23-15-43(3)11-7-19(23)27(35-30)40-32-24-16-44(4)12-8-20(24)28(36-32)39-31-22-14-42(2)10-6-18(22)26(34-31)37-29/h17-40H,5-16H2,1-4H3/p+4
InChIKeyPMOORCREASZOTP-UHFFFAOYSA-R
XLogP-8.02
TPSA114.00 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 5-8.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Analyze 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[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 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 91368076) is 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C[NH+]1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C[NH+](C)CCC63)C3C[NH+](C)CCC53)C3C[NH+](C)CCC43)C2C1.
What is the InChIKey of 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is PMOORCREASZOTP-UHFFFAOYSA-R. The full InChI is InChI=1S/C32H60N12/c1-41-9-5-17-21(13-41)29-33-25(17)38-30-23-15-43(3)11-7-19(23)27(35-30)40-32-24-16-44(4)12-8-20(24)28(36-32)39-31-22-14-42(2)10-6-18(22)26(34-31)37-29/h17-40H,5-16H2,1-4H3/p+4.
What are the key properties of 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 616.95 g/mol, XLogP of -8.02, 0 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-tetramethyl-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 91368076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).