[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium

C38H49Cl3N21O9+ — CID 59386040

About [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium

[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium (PubChem CID 59386040) has the molecular formula C38H49Cl3N21O9+ and a molecular weight of 1050.31 g/mol. Its IUPAC name is [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium.

Molecular Properties

• Compound Name: [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium
• PubChem CID: 59386040
• Molecular Formula: C38H49Cl3N21O9+
• Molecular Weight: 1050.31 g/mol
• Exact Mass: 1048.31
• IUPAC Name: [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium
• SMILES: C#[N+]c1cc(C(Cl)(Cl)Cl)cnc1N(Cc1ccc(OC)cc1OC)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c1ccccc1
• InChI: InChI=1S/C38H48Cl3N21O9/c1-51-19-11-17(38(39,40)41)13-52-27(19)62(14-16-9-10-18(70-2)12-20(16)71-3)33(69)32(68)53-21(15-7-5-4-6-8-15)28(64)55-24(59-35(45)46)30(66)57-26(61-37(49)50)31(67)56-25(60-36(47)48)29(65)54-23(22(42)63)58-34(43)44/h1,4-13,21,23-26,33,69H,14H2,2-3H3,(H22-,42,43,44,45,46,47,48,49,50,53,54,55,56,57,58,59,60,61,63,64,65,66,67,68)/p+1
• InChIKey: HSZJNQLTVXLCIS-UHFFFAOYSA-O
• XLogP: -4.95
• TPSA: 505.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.31
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium?

The IUPAC name of [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium (CID 59386040) is [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium.

What is the SMILES notation for [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium?

The canonical SMILES for [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium is C#[N+]c1cc(C(Cl)(Cl)Cl)cnc1N(Cc1ccc(OC)cc1OC)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c1ccccc1.

What is the InChIKey of [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium?

The InChIKey is HSZJNQLTVXLCIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48Cl3N21O9/c1-51-19-11-17(38(39,40)41)13-52-27(19)62(14-16-9-10-18(70-2)12-20(16)71-3)33(69)32(68)53-21(15-7-5-4-6-8-15)28(64)55-24(59-35(45)46)30(66)57-26(61-37(49)50)31(67)56-25(60-36(47)48)29(65)54-23(22(42)63)58-34(43)44/h1,4-13,21,23-26,33,69H,14H2,2-3H3,(H22-,42,43,44,45,46,47,48,49,50,53,54,55,56,57,58,59,60,61,63,64,65,66,67,68)/p+1.

What are the key properties of [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium?

[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium has a molecular weight of 1050.31 g/mol, XLogP of -4.95, 22 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium is sourced from PubChem (CID 59386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).