5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane

C44H76N4 — CID 58298257

IUPAC5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane
SMILESC1CC2CN3CCC(CC3)C3CCN(CC3)CC3CCCC4C(CCCC34)CN3CCC(CC3)C3CCN(CC3)CC3CCCC2C3C1
InChIInChI=1S/C44H76N4/c1-5-37-29-45-21-13-33(14-22-45)35-17-25-47(26-18-35)31-39-7-3-12-44-40(8-4-11-43(39)44)32-48-27-19-36(20-28-48)34-15-23-46(24-16-34)30-38-6-2-10-42(37)41(38)9-1/h33-44H,1-32H2
InChIKeySEBHHSMGJMAVRQ-UHFFFAOYSA-N
MW661.12 g/mol
LogP8.51
Rot. Bonds

About 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane

5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane (PubChem CID 58298257) has the molecular formula C44H76N4 and a molecular weight of 661.12 g/mol. Its IUPAC name is 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane.

Molecular Properties

Compound Name5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane
PubChem CID58298257
Molecular FormulaC44H76N4
Molecular Weight661.12 g/mol
Exact Mass660.61
IUPAC Name5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane
SMILESC1CC2CN3CCC(CC3)C3CCN(CC3)CC3CCCC4C(CCCC34)CN3CCC(CC3)C3CCN(CC3)CC3CCCC2C3C1
InChIInChI=1S/C44H76N4/c1-5-37-29-45-21-13-33(14-22-45)35-17-25-47(26-18-35)31-39-7-3-12-44-40(8-4-11-43(39)44)32-48-27-19-36(20-28-48)34-15-23-46(24-16-34)30-38-6-2-10-42(37)41(38)9-1/h33-44H,1-32H2
InChIKeySEBHHSMGJMAVRQ-UHFFFAOYSA-N
XLogP8.51
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.12
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane?
The IUPAC name of 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane (CID 58298257) is 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane.
What is the SMILES notation for 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane?
The canonical SMILES for 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane is C1CC2CN3CCC(CC3)C3CCN(CC3)CC3CCCC4C(CCCC34)CN3CCC(CC3)C3CCN(CC3)CC3CCCC2C3C1.
What is the InChIKey of 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane?
The InChIKey is SEBHHSMGJMAVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N4/c1-5-37-29-45-21-13-33(14-22-45)35-17-25-47(26-18-35)31-39-7-3-12-44-40(8-4-11-43(39)44)32-48-27-19-36(20-28-48)34-15-23-46(24-16-34)30-38-6-2-10-42(37)41(38)9-1/h33-44H,1-32H2.
What are the key properties of 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane?
5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane has a molecular weight of 661.12 g/mol, XLogP of 8.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18,25,38-tetrazanonacyclo[36.2.2.22,5.218,21.222,25.07,12.011,16.027,32.031,36]octatetracontane is sourced from PubChem (CID 58298257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).