2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

C30H44N6O6 — CID 172578851

About 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide (PubChem CID 172578851) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• PubChem CID: 172578851
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• SMILES: C=C/C=C\C(CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)N(C)CC(O)C(O)C(O)C(O)CO)=N/C
• InChI: InChI=1S/C30H44N6O6/c1-4-5-10-23(31-2)17-36(21-28(40)34(3)20-26(38)29(41)30(42)27(39)22-37)16-15-35(18-24-11-6-8-13-32-24)19-25-12-7-9-14-33-25/h4-14,26-27,29-30,37-39,41-42H,1,15-22H2,2-3H3/b10-5-,31-23+
• InChIKey: GNNLMAKGJYNIMA-DXJDRJTISA-N
• XLogP: -0.51
• TPSA: 166.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

The IUPAC name of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide (CID 172578851) is 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide.

What is the SMILES notation for 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

The canonical SMILES for 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide is C=C/C=C\C(CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)N(C)CC(O)C(O)C(O)C(O)CO)=N/C.

What is the InChIKey of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

The InChIKey is GNNLMAKGJYNIMA-DXJDRJTISA-N. The full InChI is InChI=1S/C30H44N6O6/c1-4-5-10-23(31-2)17-36(21-28(40)34(3)20-26(38)29(41)30(42)27(39)22-37)16-15-35(18-24-11-6-8-13-32-24)19-25-12-7-9-14-33-25/h4-14,26-27,29-30,37-39,41-42H,1,15-22H2,2-3H3/b10-5-,31-23+.

What are the key properties of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide has a molecular weight of 584.72 g/mol, XLogP of -0.51, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide is sourced from PubChem (CID 172578851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).