4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol

C36H56N3O6+ — CID 163145021

IUPAC4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
SMILESC[C@H](O)CNC[C@@H](C1=C[C+]([C@@H](O)COc2cc(CC[C-]3C=C(CO)C(CCCCCCCN)[OH+]3)ccc2O)N=C1)C1CCCC1
InChIInChI=1S/C36H55N3O6/c1-25(41)20-38-22-31(27-9-6-7-10-27)28-19-32(39-21-28)34(43)24-44-36-17-26(13-15-33(36)42)12-14-30-18-29(23-40)35(45-30)11-5-3-2-4-8-16-37/h13,15,17-19,21,25,27,31,34-35,38,40-41,43,45H,2-12,14,16,20,22-24,37H2,1H3/p+1/t25-,31+,34-,35?/m0/s1
InChIKeyMVUUGIVUORAWAX-BULLQAJWSA-O
MW626.86 g/mol
LogP4.04
Rot. Bonds21

About 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol

4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol (PubChem CID 163145021) has the molecular formula C36H56N3O6+ and a molecular weight of 626.86 g/mol. Its IUPAC name is 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol.

Molecular Properties

Compound Name4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
PubChem CID163145021
Molecular FormulaC36H56N3O6+
Molecular Weight626.86 g/mol
Exact Mass626.42
IUPAC Name4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
SMILESC[C@H](O)CNC[C@@H](C1=C[C+]([C@@H](O)COc2cc(CC[C-]3C=C(CO)C(CCCCCCCN)[OH+]3)ccc2O)N=C1)C1CCCC1
InChIInChI=1S/C36H55N3O6/c1-25(41)20-38-22-31(27-9-6-7-10-27)28-19-32(39-21-28)34(43)24-44-36-17-26(13-15-33(36)42)12-14-30-18-29(23-40)35(45-30)11-5-3-2-4-8-16-37/h13,15,17-19,21,25,27,31,34-35,38,40-41,43,45H,2-12,14,16,20,22-24,37H2,1H3/p+1/t25-,31+,34-,35?/m0/s1
InChIKeyMVUUGIVUORAWAX-BULLQAJWSA-O
XLogP4.04
TPSA153.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.86
LogP ≤ 54.04
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-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
The IUPAC name of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol (CID 163145021) is 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol.
What is the SMILES notation for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
The canonical SMILES for 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol is C[C@H](O)CNC[C@@H](C1=C[C+]([C@@H](O)COc2cc(CC[C-]3C=C(CO)C(CCCCCCCN)[OH+]3)ccc2O)N=C1)C1CCCC1.
What is the InChIKey of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
The InChIKey is MVUUGIVUORAWAX-BULLQAJWSA-O. The full InChI is InChI=1S/C36H55N3O6/c1-25(41)20-38-22-31(27-9-6-7-10-27)28-19-32(39-21-28)34(43)24-44-36-17-26(13-15-33(36)42)12-14-30-18-29(23-40)35(45-30)11-5-3-2-4-8-16-37/h13,15,17-19,21,25,27,31,34-35,38,40-41,43,45H,2-12,14,16,20,22-24,37H2,1H3/p+1/t25-,31+,34-,35?/m0/s1.
What are the key properties of 4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol has a molecular weight of 626.86 g/mol, XLogP of 4.04, 21 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-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol is sourced from PubChem (CID 163145021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).