[(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium

C24H36N9O6S+ — CID 10078626

About [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium

[(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium (PubChem CID 10078626) has the molecular formula C24H36N9O6S+ and a molecular weight of 578.68 g/mol. Its IUPAC name is [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium.

Molecular Properties

• Compound Name: [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium
• PubChem CID: 10078626
• Molecular Formula: C24H36N9O6S+
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.25
• IUPAC Name: [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium
• SMILES: C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
• InChI: InChI=1S/C24H35N9O6S/c1-40(2)13-14-5-6-15-8-16(14)22(38)31-11-20(36)29-9-18(34)28-10-19(35)30-12-21(37)33-17(23(39)32-15)4-3-7-27-24(25)26/h5-6,8,17H,3-4,7,9-13H2,1-2H3,(H9-,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39)/p+1/t17-/m0/s1
• InChIKey: RKJMTGXKOFVIGV-KRWDZBQOSA-O
• XLogP: -3.37
• TPSA: 239.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium?

The IUPAC name of [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium (CID 10078626) is [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium.

What is the SMILES notation for [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium?

The canonical SMILES for [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium is C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.

What is the InChIKey of [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium?

The InChIKey is RKJMTGXKOFVIGV-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H35N9O6S/c1-40(2)13-14-5-6-15-8-16(14)22(38)31-11-20(36)29-9-18(34)28-10-19(35)30-12-21(37)33-17(23(39)32-15)4-3-7-27-24(25)26/h5-6,8,17H,3-4,7,9-13H2,1-2H3,(H9-,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39)/p+1/t17-/m0/s1.

What are the key properties of [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium?

[(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium has a molecular weight of 578.68 g/mol, XLogP of -3.37, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium is sourced from PubChem (CID 10078626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).