1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C26H27N4O10S+ — CID 169044240

IUPAC1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2CCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C26H26N4O10S/c1-2-28-6-8-37-21-10-15-19(12-17(21)28)39-20-13-18-22(11-16(20)27-15)38-9-7-29(18)5-3-4-25(32)40-30-24(31)14-23(26(30)33)41(34,35)36/h10-13,23H,2-9,14H2,1H3/p+1
InChIKeyGCPXCDABVFZRHC-UHFFFAOYSA-O
MW587.59 g/mol
LogP0.10
Rot. Bonds7

About 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 169044240) has the molecular formula C26H27N4O10S+ and a molecular weight of 587.59 g/mol. Its IUPAC name is 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID169044240
Molecular FormulaC26H27N4O10S+
Molecular Weight587.59 g/mol
Exact Mass587.14
IUPAC Name1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2CCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C26H26N4O10S/c1-2-28-6-8-37-21-10-15-19(12-17(21)28)39-20-13-18-22(11-16(20)27-15)38-9-7-29(18)5-3-4-25(32)40-30-24(31)14-23(26(30)33)41(34,35)36/h10-13,23H,2-9,14H2,1H3/p+1
InChIKeyGCPXCDABVFZRHC-UHFFFAOYSA-O
XLogP0.10
TPSA164.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid with MolForge

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Related Compounds

20-ethyl-6-propyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
CID 123155710
6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
CID 153398749
(2,5-dioxopyrrolidin-1-yl) 4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoate
CID 169044175
20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
CID 170222090
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
[6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 173039319
1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 172972778
CID 171042206
CID 171042206
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate
CID 169044157
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
CID 90867686
CID 131864330
CID 131864330

Frequently Asked Questions

What is the IUPAC name of 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 169044240) is 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2CCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is GCPXCDABVFZRHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O10S/c1-2-28-6-8-37-21-10-15-19(12-17(21)28)39-20-13-18-22(11-16(20)27-15)38-9-7-29(18)5-3-4-25(32)40-30-24(31)14-23(26(30)33)41(34,35)36/h10-13,23H,2-9,14H2,1H3/p+1.
What are the key properties of 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 587.59 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(20-ethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaen-6-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 169044240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).