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]tetracontane-6,15,24,33-tetramine

C32H60N12 — CID 91334117

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,15,24,33-tetramine
SMILESNC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(N)CCC63)C3CC(N)CCC53)C3CC(N)CCC43)C2C1
InChIInChI=1S/C32H60N12/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h13-32,37-44H,1-12,33-36H2
InChIKeyFJJQUNXNFOBRNJ-UHFFFAOYSA-N
MW612.92 g/mol
LogP-1.65
Rot. Bonds

About 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]tetracontane-6,15,24,33-tetramine

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]tetracontane-6,15,24,33-tetramine (PubChem CID 91334117) has the molecular formula C32H60N12 and a molecular weight of 612.92 g/mol. Its IUPAC name is 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]tetracontane-6,15,24,33-tetramine.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,15,24,33-tetramine
PubChem CID91334117
Molecular FormulaC32H60N12
Molecular Weight612.92 g/mol
Exact Mass612.51
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,15,24,33-tetramine
SMILESNC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(N)CCC63)C3CC(N)CCC53)C3CC(N)CCC43)C2C1
InChIInChI=1S/C32H60N12/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h13-32,37-44H,1-12,33-36H2
InChIKeyFJJQUNXNFOBRNJ-UHFFFAOYSA-N
XLogP-1.65
TPSA200.32 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 5-1.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 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]tetracontane-6,15,24,33-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]tetracontane-6,15,24,33-tetramine?
The IUPAC name of 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]tetracontane-6,15,24,33-tetramine (CID 91334117) is 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]tetracontane-6,15,24,33-tetramine.
What is the SMILES notation for 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]tetracontane-6,15,24,33-tetramine?
The canonical SMILES for 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]tetracontane-6,15,24,33-tetramine is NC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(N)CCC63)C3CC(N)CCC53)C3CC(N)CCC43)C2C1.
What is the InChIKey of 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]tetracontane-6,15,24,33-tetramine?
The InChIKey is FJJQUNXNFOBRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N12/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h13-32,37-44H,1-12,33-36H2.
What are the key properties of 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]tetracontane-6,15,24,33-tetramine?
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]tetracontane-6,15,24,33-tetramine has a molecular weight of 612.92 g/mol, XLogP of -1.65, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]tetracontane-6,15,24,33-tetramine is sourced from PubChem (CID 91334117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).