[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium

C26H22N3O5S+ — CID 123899795

IUPAC[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium
SMILESNc1c(S(=O)(=O)[N+](=O)C2CC2)cc(Nc2ccc3c(c2)CCC3)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H21N3O5S/c27-24-21(35(33,34)29(32)17-10-11-17)13-20(28-16-9-8-14-4-3-5-15(14)12-16)22-23(24)26(31)19-7-2-1-6-18(19)25(22)30/h1-2,6-9,12-13,17H,3-5,10-11H2,(H2-,27,28,30,31)/p+1
InChIKeyJRFWLOLXCDONQM-UHFFFAOYSA-O
MW488.55 g/mol
LogP3.91
Rot. Bonds5

About [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium

[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium (PubChem CID 123899795) has the molecular formula C26H22N3O5S+ and a molecular weight of 488.55 g/mol. Its IUPAC name is [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium.

Molecular Properties

Compound Name[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium
PubChem CID123899795
Molecular FormulaC26H22N3O5S+
Molecular Weight488.55 g/mol
Exact Mass488.13
IUPAC Name[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium
SMILESNc1c(S(=O)(=O)[N+](=O)C2CC2)cc(Nc2ccc3c(c2)CCC3)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H21N3O5S/c27-24-21(35(33,34)29(32)17-10-11-17)13-20(28-16-9-8-14-4-3-5-15(14)12-16)22-23(24)26(31)19-7-2-1-6-18(19)25(22)30/h1-2,6-9,12-13,17H,3-5,10-11H2,(H2-,27,28,30,31)/p+1
InChIKeyJRFWLOLXCDONQM-UHFFFAOYSA-O
XLogP3.91
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium?
The IUPAC name of [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium (CID 123899795) is [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium.
What is the SMILES notation for [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium?
The canonical SMILES for [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium is Nc1c(S(=O)(=O)[N+](=O)C2CC2)cc(Nc2ccc3c(c2)CCC3)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium?
The InChIKey is JRFWLOLXCDONQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21N3O5S/c27-24-21(35(33,34)29(32)17-10-11-17)13-20(28-16-9-8-14-4-3-5-15(14)12-16)22-23(24)26(31)19-7-2-1-6-18(19)25(22)30/h1-2,6-9,12-13,17H,3-5,10-11H2,(H2-,27,28,30,31)/p+1.
What are the key properties of [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium?
[1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium has a molecular weight of 488.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracen-2-yl]sulfonyl-cyclopropyl-oxoazanium is sourced from PubChem (CID 123899795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).