9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine

C37H42ClN11 — CID 162243093

About 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine

9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine (PubChem CID 162243093) has the molecular formula C37H42ClN11 and a molecular weight of 676.27 g/mol. Its IUPAC name is 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine.

Molecular Properties

• Compound Name: 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine
• PubChem CID: 162243093
• Molecular Formula: C37H42ClN11
• Molecular Weight: 676.27 g/mol
• Exact Mass: 675.33
• IUPAC Name: 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine
• SMILES: CN(C)CCN.Cc1ccc2nc(CCCN(C)C)c3nc4ccccc4n3c2n1.Cc1ccc2nc(Cl)c3nc4ccccc4n3c2n1
• InChI: InChI=1S/C19H21N5.C14H9ClN4.C4H12N2/c1-13-10-11-16-18(20-13)24-17-9-5-4-7-14(17)22-19(24)15(21-16)8-6-12-23(2)3;1-8-6-7-10-13(16-8)19-11-5-3-2-4-9(11)18-14(19)12(15)17-10;1-6(2)4-3-5/h4-5,7,9-11H,6,8,12H2,1-3H3;2-7H,1H3;3-5H2,1-2H3
• InChIKey: ZWYVEYUOAZFCNS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.27
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?

The IUPAC name of 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine (CID 162243093) is 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine.

What is the SMILES notation for 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?

The canonical SMILES for 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine is CN(C)CCN.Cc1ccc2nc(CCCN(C)C)c3nc4ccccc4n3c2n1.Cc1ccc2nc(Cl)c3nc4ccccc4n3c2n1.

What is the InChIKey of 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?

The InChIKey is ZWYVEYUOAZFCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.C14H9ClN4.C4H12N2/c1-13-10-11-16-18(20-13)24-17-9-5-4-7-14(17)22-19(24)15(21-16)8-6-12-23(2)3;1-8-6-7-10-13(16-8)19-11-5-3-2-4-9(11)18-14(19)12(15)17-10;1-6(2)4-3-5/h4-5,7,9-11H,6,8,12H2,1-3H3;2-7H,1H3;3-5H2,1-2H3.

What are the key properties of 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine?

9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine has a molecular weight of 676.27 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;N',N'-dimethylethane-1,2-diamine;N,N-dimethyl-3-(4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl)propan-1-amine is sourced from PubChem (CID 162243093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).