4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride

C30H39ClN8O2 — CID 175843330

About 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride

4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride (PubChem CID 175843330) has the molecular formula C30H39ClN8O2 and a molecular weight of 579.15 g/mol. Its IUPAC name is 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride
• PubChem CID: 175843330
• Molecular Formula: C30H39ClN8O2
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.29
• IUPAC Name: 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CC=C(c2ccc(NC(=O)C34CCC(C(=O)Nc5ccc(CN=C(N)N)cc5)(CC3)CC4)cc2)CC1
• InChI: InChI=1S/C30H38N8O2.ClH/c31-27(32)35-19-20-1-5-23(6-2-20)36-25(39)29-11-14-30(15-12-29,16-13-29)26(40)37-24-7-3-21(4-8-24)22-9-17-38(18-10-22)28(33)34;/h1-9H,10-19H2,(H3,33,34)(H,36,39)(H,37,40)(H4,31,32,35);1H
• InChIKey: VHGQAYKRGQWPQK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 175.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

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 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride?

The IUPAC name of 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride (CID 175843330) is 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride.

What is the SMILES notation for 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride?

The canonical SMILES for 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride is Cl.[H]/N=C(\N)N1CC=C(c2ccc(NC(=O)C34CCC(C(=O)Nc5ccc(CN=C(N)N)cc5)(CC3)CC4)cc2)CC1.

What is the InChIKey of 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride?

The InChIKey is VHGQAYKRGQWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2.ClH/c31-27(32)35-19-20-1-5-23(6-2-20)36-25(39)29-11-14-30(15-12-29,16-13-29)26(40)37-24-7-3-21(4-8-24)22-9-17-38(18-10-22)28(33)34;/h1-9H,10-19H2,(H3,33,34)(H,36,39)(H,37,40)(H4,31,32,35);1H.

What are the key properties of 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride?

4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride has a molecular weight of 579.15 g/mol, XLogP of 3.78, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 175843330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).