4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid

C28H43N3O8S — CID 18991679

About 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid

4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid (PubChem CID 18991679) has the molecular formula C28H43N3O8S and a molecular weight of 581.73 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
• PubChem CID: 18991679
• Molecular Formula: C28H43N3O8S
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.28
• IUPAC Name: 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
• SMILES: O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1
• InChI: InChI=1S/C26H37N3O4.C2H6O4S/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28;3-1-2-7(4,5)6/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28);3H,1-2H2,(H,4,5,6)
• InChIKey: DTWMBOXNDHAVJB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 172.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid?

The IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid (CID 18991679) is 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid.

What is the SMILES notation for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid?

The canonical SMILES for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid is O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1.

What is the InChIKey of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid?

The InChIKey is DTWMBOXNDHAVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4.C2H6O4S/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28;3-1-2-7(4,5)6/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28);3H,1-2H2,(H,4,5,6).

What are the key properties of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid?

4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid has a molecular weight of 581.73 g/mol, XLogP of 3.73, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 18991679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).