1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine

C25H39N17S — CID 174007465

About 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine

1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 174007465) has the molecular formula C25H39N17S and a molecular weight of 609.77 g/mol. Its IUPAC name is 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

• Compound Name: 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine
• PubChem CID: 174007465
• Molecular Formula: C25H39N17S
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine
• SMILES: [H]/N=C(\N=C(N)N)N(C)c1c[nH]c(C/N=C(\N)N=C(N)N(C)c2ccn(CN=C(N)N=C(N)N(C)c3ccc(C)s3)c2C)c1
• InChI: InChI=1S/C25H39N17S/c1-14-6-7-19(43-14)41(5)25(32)38-22(29)35-13-42-9-8-18(15(42)2)40(4)24(31)37-21(28)34-11-16-10-17(12-33-16)39(3)23(30)36-20(26)27/h6-10,12,33H,11,13H2,1-5H3,(H5,26,27,30,36)(H4,28,31,34,37)(H4,29,32,35,38)
• InChIKey: ZIMKBZVEFBUNAN-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 272.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine?

The IUPAC name of 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine (CID 174007465) is 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine.

What is the SMILES notation for 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine?

The canonical SMILES for 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)c1c[nH]c(C/N=C(\N)N=C(N)N(C)c2ccn(CN=C(N)N=C(N)N(C)c3ccc(C)s3)c2C)c1.

What is the InChIKey of 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine?

The InChIKey is ZIMKBZVEFBUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N17S/c1-14-6-7-19(43-14)41(5)25(32)38-22(29)35-13-42-9-8-18(15(42)2)40(4)24(31)37-21(28)34-11-16-10-17(12-33-16)39(3)23(30)36-20(26)27/h6-10,12,33H,11,13H2,1-5H3,(H5,26,27,30,36)(H4,28,31,34,37)(H4,29,32,35,38).

What are the key properties of 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine?

1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 609.77 g/mol, XLogP of 0.13, 7 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[amino-[[amino-[[1-[[[amino-[[amino-[methyl-(5-methylthiophen-2-yl)amino]methylidene]amino]methylidene]amino]methyl]-2-methylpyrrol-3-yl]-methylamino]methylidene]amino]methylidene]amino]methyl]-1H-pyrrol-3-yl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 174007465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).