2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide

C46H66Cl2N18O10 — CID 145118031

About 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide

2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide (PubChem CID 145118031) has the molecular formula C46H66Cl2N18O10 and a molecular weight of 1102.06 g/mol. Its IUPAC name is 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide.

Molecular Properties

• Compound Name: 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide
• PubChem CID: 145118031
• Molecular Formula: C46H66Cl2N18O10
• Molecular Weight: 1102.06 g/mol
• Exact Mass: 1100.46
• IUPAC Name: 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide
• SMILES: N/C(=N\Cc1ccc(OCCOCCOCCNC(=O)C(N)CCCCC(N)C(=O)NCCOCCOCCOc2ccc(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C46H66Cl2N18O10/c47-35-39(53)63-37(51)33(61-35)43(69)65-45(55)59-25-27-5-9-29(10-6-27)75-23-21-73-19-17-71-15-13-57-41(67)31(49)3-1-2-4-32(50)42(68)58-14-16-72-18-20-74-22-24-76-30-11-7-28(8-12-30)26-60-46(56)66-44(70)34-38(52)64-40(54)36(48)62-34/h5-12,31-32H,1-4,13-26,49-50H2,(H,57,67)(H,58,68)(H4,51,53,63)(H4,52,54,64)(H3,55,59,65,69)(H3,56,60,66,70)
• InChIKey: WKHXHYJTUOKCMY-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 456.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.06
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide?

The IUPAC name of 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide (CID 145118031) is 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide.

What is the SMILES notation for 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide?

The canonical SMILES for 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide is N/C(=N\Cc1ccc(OCCOCCOCCNC(=O)C(N)CCCCC(N)C(=O)NCCOCCOCCOc2ccc(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide?

The InChIKey is WKHXHYJTUOKCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66Cl2N18O10/c47-35-39(53)63-37(51)33(61-35)43(69)65-45(55)59-25-27-5-9-29(10-6-27)75-23-21-73-19-17-71-15-13-57-41(67)31(49)3-1-2-4-32(50)42(68)58-14-16-72-18-20-74-22-24-76-30-11-7-28(8-12-30)26-60-46(56)66-44(70)34-38(52)64-40(54)36(48)62-34/h5-12,31-32H,1-4,13-26,49-50H2,(H,57,67)(H,58,68)(H4,51,53,63)(H4,52,54,64)(H3,55,59,65,69)(H3,56,60,66,70).

What are the key properties of 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide?

2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide has a molecular weight of 1102.06 g/mol, XLogP of -0.64, 33 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide is sourced from PubChem (CID 145118031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).