4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol

C33H52N4O4 — CID 163145331

About 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol

4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol (PubChem CID 163145331) has the molecular formula C33H52N4O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol
• PubChem CID: 163145331
• Molecular Formula: C33H52N4O4
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.40
• IUPAC Name: 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol
• SMILES: CCNC(COc1cc(CCC2=C[CH-]C(CCCCCCCN)O2)ccc1O)[C+]1C=C(C(C)CNCC(C)O)C=N1
• InChI: InChI=1S/C33H52N4O4/c1-4-36-31(30-19-27(22-37-30)24(2)20-35-21-25(3)38)23-40-33-18-26(12-16-32(33)39)11-13-29-15-14-28(41-29)10-8-6-5-7-9-17-34/h12,14-16,18-19,22,24-25,28,31,35-36,38-39H,4-11,13,17,20-21,23,34H2,1-3H3
• InChIKey: LIWQOPYWIATQPS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 121.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol (CID 163145331) is 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol is CCNC(COc1cc(CCC2=C[CH-]C(CCCCCCCN)O2)ccc1O)[C+]1C=C(C(C)CNCC(C)O)C=N1.

What is the InChIKey of 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

The InChIKey is LIWQOPYWIATQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O4/c1-4-36-31(30-19-27(22-37-30)24(2)20-35-21-25(3)38)23-40-33-18-26(12-16-32(33)39)11-13-29-15-14-28(41-29)10-8-6-5-7-9-17-34/h12,14-16,18-19,22,24-25,28,31,35-36,38-39H,4-11,13,17,20-21,23,34H2,1-3H3.

What are the key properties of 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol has a molecular weight of 568.80 g/mol, XLogP of 4.62, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(7-aminoheptyl)-2,3-dihydrofuran-3-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163145331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).