[1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium

C48H76N7O2S+ — CID 171071127

About [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium

[1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium (PubChem CID 171071127) has the molecular formula C48H76N7O2S+ and a molecular weight of 815.25 g/mol. Its IUPAC name is [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium.

Molecular Properties

• Compound Name: [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium
• PubChem CID: 171071127
• Molecular Formula: C48H76N7O2S+
• Molecular Weight: 815.25 g/mol
• Exact Mass: 814.58
• IUPAC Name: [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium
• SMILES: C=C(C)C(CCC(C(=O)NC1CCC(Oc2ccc(C#N)c(C)c2)CC1)[N+](C)=C(C)C)CCC1(C)CCCC(C2=NC(C)C3NNC(C)N3C3SC(C)C(C)C23)CC1
• InChI: InChI=1S/C48H75N7O2S/c1-29(2)36(15-21-42(54(11)30(3)4)46(56)51-39-16-19-40(20-17-39)57-41-18-14-38(28-49)31(5)27-41)22-25-48(10)24-12-13-37(23-26-48)44-43-32(6)34(8)58-47(43)55-35(9)52-53-45(55)33(7)50-44/h14,18,27,32-37,39-40,42-43,45,47,52-53H,1,12-13,15-17,19-26H2,2-11H3/p+1
• InChIKey: CDBSDAGICHLSBN-UHFFFAOYSA-O
• XLogP: 9.14
• TPSA: 104.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.25
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium?

The IUPAC name of [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium (CID 171071127) is [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium.

What is the SMILES notation for [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium?

The canonical SMILES for [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium is C=C(C)C(CCC(C(=O)NC1CCC(Oc2ccc(C#N)c(C)c2)CC1)[N+](C)=C(C)C)CCC1(C)CCCC(C2=NC(C)C3NNC(C)N3C3SC(C)C(C)C23)CC1.

What is the InChIKey of [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium?

The InChIKey is CDBSDAGICHLSBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H75N7O2S/c1-29(2)36(15-21-42(54(11)30(3)4)46(56)51-39-16-19-40(20-17-39)57-41-18-14-38(28-49)31(5)27-41)22-25-48(10)24-12-13-37(23-26-48)44-43-32(6)34(8)58-47(43)55-35(9)52-53-45(55)33(7)50-44/h14,18,27,32-37,39-40,42-43,45,47,52-53H,1,12-13,15-17,19-26H2,2-11H3/p+1.

What are the key properties of [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium?

[1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium has a molecular weight of 815.25 g/mol, XLogP of 9.14, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(4-cyano-3-methylphenoxy)cyclohexyl]amino]-6-methyl-5-[2-[1-methyl-4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl)cycloheptyl]ethyl]-1-oxohept-6-en-2-yl]-methyl-propan-2-ylideneazanium is sourced from PubChem (CID 171071127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).