3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one

C36H45N5O10+2 — CID 163133841

IUPAC3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)(C[NH+]1C=CC2=NC=CC21)C(O)C(O)CO
InChIInChI=1S/C36H43N5O10/c1-20-12-27(43)23-13-22-14-30(35(2,7-10-37-3)50-32(22)31(33(23)49-20)41-15-21-4-8-39-25(21)16-41)51-48-18-29(45)36(47,34(46)28(44)17-42)19-40-11-6-24-26(40)5-9-38-24/h4-6,8-9,11-13,15,26,28-30,34,37,42,44-47H,7,10,14,16-19H2,1-3H3/p+2
InChIKeyHECNZUYBIPOADQ-UHFFFAOYSA-P
MW707.78 g/mol
LogP-2.34
Rot. Bonds14

About 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one

3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163133841) has the molecular formula C36H45N5O10+2 and a molecular weight of 707.78 g/mol. Its IUPAC name is 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163133841
Molecular FormulaC36H45N5O10+2
Molecular Weight707.78 g/mol
Exact Mass707.32
IUPAC Name3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)(C[NH+]1C=CC2=NC=CC21)C(O)C(O)CO
InChIInChI=1S/C36H43N5O10/c1-20-12-27(43)23-13-22-14-30(35(2,7-10-37-3)50-32(22)31(33(23)49-20)41-15-21-4-8-39-25(21)16-41)51-48-18-29(45)36(47,34(46)28(44)17-42)19-40-11-6-24-26(40)5-9-38-24/h4-6,8-9,11-13,15,26,28-30,34,37,42,44-47H,7,10,14,16-19H2,1-3H3/p+2
InChIKeyHECNZUYBIPOADQ-UHFFFAOYSA-P
XLogP-2.34
TPSA204.68 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 5-2.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163133841) is 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one is CNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)(C[NH+]1C=CC2=NC=CC21)C(O)C(O)CO.
What is the InChIKey of 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is HECNZUYBIPOADQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H43N5O10/c1-20-12-27(43)23-13-22-14-30(35(2,7-10-37-3)50-32(22)31(33(23)49-20)41-15-21-4-8-39-25(21)16-41)51-48-18-29(45)36(47,34(46)28(44)17-42)19-40-11-6-24-26(40)5-9-38-24/h4-6,8-9,11-13,15,26,28-30,34,37,42,44-47H,7,10,14,16-19H2,1-3H3/p+2.
What are the key properties of 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one?
3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 707.78 g/mol, XLogP of -2.34, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163133841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).