2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium

C29H39ClN7O3+ — CID 57393284

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium (PubChem CID 57393284) has the molecular formula C29H39ClN7O3+ and a molecular weight of 569.13 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium.

Molecular Properties

• Compound Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium
• PubChem CID: 57393284
• Molecular Formula: C29H39ClN7O3+
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.28
• IUPAC Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium
• SMILES: C[N+](C)(CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C29H38ClN7O3/c1-37(2,19-17-34-29(39)25-27(31)36-28(32)26(30)35-25)18-7-6-16-33-24(38)15-12-21-10-13-23(14-11-21)40-20-22-8-4-3-5-9-22/h3-5,8-11,13-14H,6-7,12,15-20H2,1-2H3,(H5-,31,32,33,34,36,38,39)/p+1
• InChIKey: XGOUZGQCYKYDRB-UHFFFAOYSA-O
• XLogP: 3.21
• TPSA: 145.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium?

The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium (CID 57393284) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium.

What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium?

The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium is C[N+](C)(CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium?

The InChIKey is XGOUZGQCYKYDRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38ClN7O3/c1-37(2,19-17-34-29(39)25-27(31)36-28(32)26(30)35-25)18-7-6-16-33-24(38)15-12-21-10-13-23(14-11-21)40-20-22-8-4-3-5-9-22/h3-5,8-11,13-14H,6-7,12,15-20H2,1-2H3,(H5-,31,32,33,34,36,38,39)/p+1.

What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium?

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium has a molecular weight of 569.13 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium is sourced from PubChem (CID 57393284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).