bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)

C90H130N20S5 — CID 158983027

About bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)

bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine) (PubChem CID 158983027) has the molecular formula C90H130N20S5 and a molecular weight of 1652.50 g/mol. Its IUPAC name is bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine).

Molecular Properties

• Compound Name: bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)
• PubChem CID: 158983027
• Molecular Formula: C90H130N20S5
• Molecular Weight: 1652.50 g/mol
• Exact Mass: 1650.94
• IUPAC Name: bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)
• SMILES: CCN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCN(CC)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCN(CC)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/2C19H28N4S.C18H26N4S.2C17H24N4S/c2*1-3-23(4-2)14-10-8-13(9-11-14)22-18-17-15-6-5-7-16(15)24-19(17)21-12-20-18;1-3-22(2)13-9-7-12(8-10-13)21-17-16-14-5-4-6-15(14)23-18(16)20-11-19-17;2*1-2-18-11-6-8-12(9-7-11)21-16-15-13-4-3-5-14(13)22-17(15)20-10-19-16/h2*12-14H,3-11H2,1-2H3,(H,20,21,22);11-13H,3-10H2,1-2H3,(H,19,20,21);2*10-12,18H,2-9H2,1H3,(H,19,20,21)
• InChIKey: JPFUTLMVUMJLRV-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 222.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.50
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)?

The IUPAC name of bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine) (CID 158983027) is bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine).

What is the SMILES notation for bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)?

The canonical SMILES for bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine) is CCN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCN(CC)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCN(CC)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CCNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)?

The InChIKey is JPFUTLMVUMJLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H28N4S.C18H26N4S.2C17H24N4S/c2*1-3-23(4-2)14-10-8-13(9-11-14)22-18-17-15-6-5-7-16(15)24-19(17)21-12-20-18;1-3-22(2)13-9-7-12(8-10-13)21-17-16-14-5-4-6-15(14)23-18(16)20-11-19-17;2*1-2-18-11-6-8-12(9-7-11)21-16-15-13-4-3-5-14(13)22-17(15)20-10-19-16/h2*12-14H,3-11H2,1-2H3,(H,20,21,22);11-13H,3-10H2,1-2H3,(H,19,20,21);2*10-12,18H,2-9H2,1H3,(H,19,20,21).

What are the key properties of bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine)?

bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine) has a molecular weight of 1652.50 g/mol, XLogP of 19.37, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-N,4-N-diethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine);4-N-ethyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;bis(1-N-ethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine) is sourced from PubChem (CID 158983027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).