N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide

C54H63N3O9S — CID 4568314

About N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide

N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (PubChem CID 4568314) has the molecular formula C54H63N3O9S and a molecular weight of 930.18 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
• PubChem CID: 4568314
• Molecular Formula: C54H63N3O9S
• Molecular Weight: 930.18 g/mol
• Exact Mass: 929.43
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32
• InChI: InChI=1S/C54H63N3O9S/c1-3-28-57(67(60,61)48-21-13-18-38-19-14-27-55-53(38)48)49-36-46(56-66-50-22-9-12-32-62-50)44-34-40(17-7-10-29-58)43(20-8-11-30-59)51-45-35-42(64-41-24-23-37-15-5-6-16-39(37)33-41)25-26-47(45)65-54(49,52(44)51)63-31-4-2/h4-6,13-16,18-19,21,23-27,33-35,40,43,49-52,58-59H,2-3,7-12,17,20,22,28-32,36H2,1H3
• InChIKey: VGPBIKXDFPXYPQ-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 149.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.18
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (CID 4568314) is N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The InChIKey is VGPBIKXDFPXYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63N3O9S/c1-3-28-57(67(60,61)48-21-13-18-38-19-14-27-55-53(38)48)49-36-46(56-66-50-22-9-12-32-62-50)44-34-40(17-7-10-29-58)43(20-8-11-30-59)51-45-35-42(64-41-24-23-37-15-5-6-16-39(37)33-41)25-26-47(45)65-54(49,52(44)51)63-31-4-2/h4-6,13-16,18-19,21,23-27,33-35,40,43,49-52,58-59H,2-3,7-12,17,20,22,28-32,36H2,1H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide has a molecular weight of 930.18 g/mol, XLogP of 10.44, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is sourced from PubChem (CID 4568314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).