bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine

C46H50N6O16 — CID 139123790

IUPACbis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine
SMILESNc1cccc2c(N)cccc12.O=c1c2cc3c(=O)n(CCOCCO)c(=O)c3cc2c(=O)n1CCOCCO.O=c1c2cc3c(=O)n(CCOCCO)c(=O)c3cc2c(=O)n1CCOCCO
InChIInChI=1S/2C18H20N2O8.C10H10N2/c2*21-3-7-27-5-1-19-15(23)11-9-13-14(10-12(11)16(19)24)18(26)20(17(13)25)2-6-28-8-4-22;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h2*9-10,21-22H,1-8H2;1-6H,11-12H2
InChIKeyNYJOKIDBDHUMQQ-UHFFFAOYSA-N
MW942.93 g/mol
LogP-2.14
Rot. Bonds20

About bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine

bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine (PubChem CID 139123790) has the molecular formula C46H50N6O16 and a molecular weight of 942.93 g/mol. Its IUPAC name is bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine.

Molecular Properties

Compound Namebis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine
PubChem CID139123790
Molecular FormulaC46H50N6O16
Molecular Weight942.93 g/mol
Exact Mass942.33
IUPAC Namebis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine
SMILESNc1cccc2c(N)cccc12.O=c1c2cc3c(=O)n(CCOCCO)c(=O)c3cc2c(=O)n1CCOCCO.O=c1c2cc3c(=O)n(CCOCCO)c(=O)c3cc2c(=O)n1CCOCCO
InChIInChI=1S/2C18H20N2O8.C10H10N2/c2*21-3-7-27-5-1-19-15(23)11-9-13-14(10-12(11)16(19)24)18(26)20(17(13)25)2-6-28-8-4-22;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h2*9-10,21-22H,1-8H2;1-6H,11-12H2
InChIKeyNYJOKIDBDHUMQQ-UHFFFAOYSA-N
XLogP-2.14
TPSA326.16 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.93
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2-hydroxyethoxy)ethyl]benzo[d][2]benzazepine-5,7-dione
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CID 90448631
6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
CID 58822025
3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4-one
CID 39805269
1-(2-aminophenyl)-3-[2-(2-hydroxyethoxy)ethyl]imidazolidin-2-one
CID 115512904
2-[2-(2-hydroxyethoxy)ethyl]-3-phenylphthalazine-1,4-dione
CID 10853560
2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate
CID 163300444
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione
CID 135269371
2-[2-(5-amino-2-methylbenzimidazol-1-yl)ethoxy]ethanol
CID 62499134
2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
CID 83203935
(5-aminonaphthalen-1-yl)methanol
CID 117275395
6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 10534479

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine?
The IUPAC name of bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine (CID 139123790) is bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine.
What is the SMILES notation for bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine?
The canonical SMILES for bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine is Nc1cccc2c(N)cccc12.O=c1c2cc3c(=O)n(CCOCCO)c(=O)c3cc2c(=O)n1CCOCCO.O=c1c2cc3c(=O)n(CCOCCO)c(=O)c3cc2c(=O)n1CCOCCO.
What is the InChIKey of bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine?
The InChIKey is NYJOKIDBDHUMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2O8.C10H10N2/c2*21-3-7-27-5-1-19-15(23)11-9-13-14(10-12(11)16(19)24)18(26)20(17(13)25)2-6-28-8-4-22;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h2*9-10,21-22H,1-8H2;1-6H,11-12H2.
What are the key properties of bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine?
bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine has a molecular weight of 942.93 g/mol, XLogP of -2.14, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);naphthalene-1,5-diamine is sourced from PubChem (CID 139123790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).