4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine

C21H18N6 — CID 171440251

IUPAC4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nc3ccncc3c3[nH]c4ccncc4c23)cc1
InChIInChI=1S/C21H18N6/c1-27(2)14-5-3-13(4-6-14)24-21-19-15-11-22-9-7-17(15)25-20(19)16-12-23-10-8-18(16)26-21/h3-12,25H,1-2H3,(H,24,26)
InChIKeyZIDDKUBPVCVPOH-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.47
Rot. Bonds3

About 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine (PubChem CID 171440251) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine
PubChem CID171440251
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nc3ccncc3c3[nH]c4ccncc4c23)cc1
InChIInChI=1S/C21H18N6/c1-27(2)14-5-3-13(4-6-14)24-21-19-15-11-22-9-7-17(15)25-20(19)16-12-23-10-8-18(16)26-21/h3-12,25H,1-2H3,(H,24,26)
InChIKeyZIDDKUBPVCVPOH-UHFFFAOYSA-N
XLogP4.47
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine (CID 171440251) is 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine is CN(C)c1ccc(Nc2nc3ccncc3c3[nH]c4ccncc4c23)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine?
The InChIKey is ZIDDKUBPVCVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-27(2)14-5-3-13(4-6-14)24-21-19-15-11-22-9-7-17(15)25-20(19)16-12-23-10-8-18(16)26-21/h3-12,25H,1-2H3,(H,24,26).
What are the key properties of 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine has a molecular weight of 354.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-yl)benzene-1,4-diamine is sourced from PubChem (CID 171440251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).