[amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium

C33H42N11O2+ — CID 156677556

About [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium

[amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium (PubChem CID 156677556) has the molecular formula C33H42N11O2+ and a molecular weight of 624.77 g/mol. Its IUPAC name is [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium.

Molecular Properties

• Compound Name: [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium
• PubChem CID: 156677556
• Molecular Formula: C33H42N11O2+
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.35
• IUPAC Name: [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium
• SMILES: [H]/N=C/[N+](/C=N/C)=C(/N)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C33H41N11O2/c1-38-21-40-30(36)25-5-3-23(4-6-25)24-9-13-42(14-10-24)29(45)18-41-15-11-33(19-41)12-16-44(32(33)46)26-7-8-28(35)27(17-26)31(37)43(20-34)22-39-2/h3-9,17,20-22,34H,10-16,18-19H2,1-2H3,(H5,35,36,37,38,40)/p+1/b34-20+,39-22+/t33-/m0/s1
• InChIKey: FMNVLBGTHPCXFQ-RRQMBWASSA-O
• XLogP: 1.36
• TPSA: 185.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium?

The IUPAC name of [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium (CID 156677556) is [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium.

What is the SMILES notation for [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium?

The canonical SMILES for [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium is [H]/N=C/[N+](/C=N/C)=C(/N)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.

What is the InChIKey of [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium?

The InChIKey is FMNVLBGTHPCXFQ-RRQMBWASSA-O. The full InChI is InChI=1S/C33H41N11O2/c1-38-21-40-30(36)25-5-3-23(4-6-25)24-9-13-42(14-10-24)29(45)18-41-15-11-33(19-41)12-16-44(32(33)46)26-7-8-28(35)27(17-26)31(37)43(20-34)22-39-2/h3-9,17,20-22,34H,10-16,18-19H2,1-2H3,(H5,35,36,37,38,40)/p+1/b34-20+,39-22+/t33-/m0/s1.

What are the key properties of [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium?

[amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium has a molecular weight of 624.77 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium is sourced from PubChem (CID 156677556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).