4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol

C34H55N4O5+ — CID 163157580

IUPAC4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
SMILESCCNC(COc1cc(CC[C-]2C=C(CO)C(CCCCCCCN)[OH+]2)ccc1O)C1=C[C+](C(C)CNCC(C)O)C=N1
InChIInChI=1S/C34H54N4O5/c1-4-37-31(30-18-27(21-38-30)24(2)19-36-20-25(3)40)23-42-34-16-26(12-14-32(34)41)11-13-29-17-28(22-39)33(43-29)10-8-6-5-7-9-15-35/h12,14,16-18,21,24-25,31,33,36-37,39-40,43H,4-11,13,15,19-20,22-23,35H2,1-3H3/p+1
InChIKeyGHDZPXIMVFJSRS-UHFFFAOYSA-O
MW599.84 g/mol
LogP3.49
Rot. Bonds22

About 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol

4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol (PubChem CID 163157580) has the molecular formula C34H55N4O5+ and a molecular weight of 599.84 g/mol. Its IUPAC name is 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
PubChem CID163157580
Molecular FormulaC34H55N4O5+
Molecular Weight599.84 g/mol
Exact Mass599.42
IUPAC Name4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
SMILESCCNC(COc1cc(CC[C-]2C=C(CO)C(CCCCCCCN)[OH+]2)ccc1O)C1=C[C+](C(C)CNCC(C)O)C=N1
InChIInChI=1S/C34H54N4O5/c1-4-37-31(30-18-27(21-38-30)24(2)19-36-20-25(3)40)23-42-34-16-26(12-14-32(34)41)11-13-29-17-28(22-39)33(43-29)10-8-6-5-7-9-15-35/h12,14,16-18,21,24-25,31,33,36-37,39-40,43H,4-11,13,15,19-20,22-23,35H2,1-3H3/p+1
InChIKeyGHDZPXIMVFJSRS-UHFFFAOYSA-O
XLogP3.49
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
The IUPAC name of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol (CID 163157580) is 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol.
What is the SMILES notation for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
The canonical SMILES for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol is CCNC(COc1cc(CC[C-]2C=C(CO)C(CCCCCCCN)[OH+]2)ccc1O)C1=C[C+](C(C)CNCC(C)O)C=N1.
What is the InChIKey of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
The InChIKey is GHDZPXIMVFJSRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H54N4O5/c1-4-37-31(30-18-27(21-38-30)24(2)19-36-20-25(3)40)23-42-34-16-26(12-14-32(34)41)11-13-29-17-28(22-39)33(43-29)10-8-6-5-7-9-15-35/h12,14,16-18,21,24-25,31,33,36-37,39-40,43H,4-11,13,15,19-20,22-23,35H2,1-3H3/p+1.
What are the key properties of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol has a molecular weight of 599.84 g/mol, XLogP of 3.49, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-(ethylamino)-2-[4-[1-(2-hydroxypropylamino)propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163157580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).