[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium

C29H39ClN7O3+ — CID 58398836

About [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium

[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium (PubChem CID 58398836) has the molecular formula C29H39ClN7O3+ and a molecular weight of 569.13 g/mol. Its IUPAC name is [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium
• PubChem CID: 58398836
• Molecular Formula: C29H39ClN7O3+
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.28
• IUPAC Name: [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium
• SMILES: C[N+](C)(C)C(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CNC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C29H38ClN7O3/c1-37(2,3)22(18-34-29(39)25-27(31)36-28(32)26(30)35-25)11-7-8-16-33-24(38)17-20-12-14-23(15-13-20)40-19-21-9-5-4-6-10-21/h4-6,9-10,12-15,22H,7-8,11,16-19H2,1-3H3,(H5-,31,32,33,34,36,38,39)/p+1
• InChIKey: RGOCCNRSHAZIPS-UHFFFAOYSA-O
• XLogP: 3.21
• TPSA: 145.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• 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 [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium?

The IUPAC name of [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium (CID 58398836) is [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium.

What is the SMILES notation for [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium?

The canonical SMILES for [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium is C[N+](C)(C)C(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CNC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium?

The InChIKey is RGOCCNRSHAZIPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38ClN7O3/c1-37(2,3)22(18-34-29(39)25-27(31)36-28(32)26(30)35-25)11-7-8-16-33-24(38)17-20-12-14-23(15-13-20)40-19-21-9-5-4-6-10-21/h4-6,9-10,12-15,22H,7-8,11,16-19H2,1-3H3,(H5-,31,32,33,34,36,38,39)/p+1.

What are the key properties of [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium?

[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium has a molecular weight of 569.13 g/mol, XLogP of 3.21, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium is sourced from PubChem (CID 58398836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).