[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium

C29H32ClN8O2+ — CID 142097172

About [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium

[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium (PubChem CID 142097172) has the molecular formula C29H32ClN8O2+ and a molecular weight of 560.08 g/mol. Its IUPAC name is [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium.

Molecular Properties

• Compound Name: [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
• PubChem CID: 142097172
• Molecular Formula: C29H32ClN8O2+
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.23
• IUPAC Name: [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
• SMILES: [H]/N=C(\N)C1=CC=C(CNc2nc(Cl)c(-c3ccccc3)n(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2=O)CC1C
• InChI: InChI=1S/C29H31ClN8O2/c1-17-13-19(9-12-22(17)27(33)34)15-36-28-29(40)38(24(25(30)37-28)20-5-3-2-4-6-20)16-23(39)35-14-18-7-10-21(11-8-18)26(31)32/h2-12,17H,13-16H2,1H3,(H3,31,32)(H3,33,34)(H,35,39)(H,36,37)/p+1
• InChIKey: WCCDEYJDDCLAGV-UHFFFAOYSA-O
• XLogP: 1.58
• TPSA: 177.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

The IUPAC name of [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium (CID 142097172) is [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium.

What is the SMILES notation for [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

The canonical SMILES for [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium is [H]/N=C(\N)C1=CC=C(CNc2nc(Cl)c(-c3ccccc3)n(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2=O)CC1C.

What is the InChIKey of [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

The InChIKey is WCCDEYJDDCLAGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31ClN8O2/c1-17-13-19(9-12-22(17)27(33)34)15-36-28-29(40)38(24(25(30)37-28)20-5-3-2-4-6-20)16-23(39)35-14-18-7-10-21(11-8-18)26(31)32/h2-12,17H,13-16H2,1H3,(H3,31,32)(H3,33,34)(H,35,39)(H,36,37)/p+1.

What are the key properties of [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium has a molecular weight of 560.08 g/mol, XLogP of 1.58, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 142097172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).