N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide

C43H60Cl2N22O8 — CID 121478552

About N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide

N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide (PubChem CID 121478552) has the molecular formula C43H60Cl2N22O8 and a molecular weight of 1084.00 g/mol. Its IUPAC name is N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide
• PubChem CID: 121478552
• Molecular Formula: C43H60Cl2N22O8
• Molecular Weight: 1084.00 g/mol
• Exact Mass: 1082.43
• IUPAC Name: N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide
• SMILES: NC(N)=NC(CCCC(N=C(N)N)C(=O)NCCOCCOc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)NCCOCCOc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C43H60Cl2N22O8/c44-30-34(48)64-32(46)28(62-30)38(70)66-42(54)58-20-22-4-8-24(9-5-22)74-18-16-72-14-12-56-36(68)26(60-40(50)51)2-1-3-27(61-41(52)53)37(69)57-13-15-73-17-19-75-25-10-6-23(7-11-25)21-59-43(55)67-39(71)29-33(47)65-35(49)31(45)63-29/h4-11,26-27H,1-3,12-21H2,(H,56,68)(H,57,69)(H4,46,48,64)(H4,47,49,65)(H4,50,51,60)(H4,52,53,61)(H3,54,58,66,70)(H3,55,59,67,71)
• InChIKey: HQLXMORGNLYWJV-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 514.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.00
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide (CID 121478552) is N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide is NC(N)=NC(CCCC(N=C(N)N)C(=O)NCCOCCOc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)NCCOCCOc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.

What is the InChIKey of N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide?

The InChIKey is HQLXMORGNLYWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60Cl2N22O8/c44-30-34(48)64-32(46)28(62-30)38(70)66-42(54)58-20-22-4-8-24(9-5-22)74-18-16-72-14-12-56-36(68)26(60-40(50)51)2-1-3-27(61-41(52)53)37(69)57-13-15-73-17-19-75-25-10-6-23(7-11-25)21-59-43(55)67-39(71)29-33(47)65-35(49)31(45)63-29/h4-11,26-27H,1-3,12-21H2,(H,56,68)(H,57,69)(H4,46,48,64)(H4,47,49,65)(H4,50,51,60)(H4,52,53,61)(H3,54,58,66,70)(H3,55,59,67,71).

What are the key properties of N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide?

N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide has a molecular weight of 1084.00 g/mol, XLogP of -2.43, 28 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethyl]-2,6-bis(diaminomethylideneamino)heptanediamide is sourced from PubChem (CID 121478552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).