CID 157497888

C20H15N3Na2O2 — CID 157497888

IUPAC—
SMILESNc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na].[Na]
InChIInChI=1S/C20H15N3O2.2Na/c21-11-5-7-12(8-6-11)23-16-10-9-15(22)17-18(16)20(25)14-4-2-1-3-13(14)19(17)24;;/h1-10,23H,21-22H2;;
InChIKeyBYAWUHSRSYQUKP-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.61
Rot. Bonds2

About CID 157497888

CID 157497888 (PubChem CID 157497888) has the molecular formula C20H15N3Na2O2 and a molecular weight of 375.34 g/mol.

Molecular Properties

Compound NameCID 157497888
PubChem CID157497888
Molecular FormulaC20H15N3Na2O2
Molecular Weight375.34 g/mol
Exact Mass375.10
IUPAC Name—
SMILESNc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na].[Na]
InChIInChI=1S/C20H15N3O2.2Na/c21-11-5-7-12(8-6-11)23-16-10-9-15(22)17-18(16)20(25)14-4-2-1-3-13(14)19(17)24;;/h1-10,23H,21-22H2;;
InChIKeyBYAWUHSRSYQUKP-UHFFFAOYSA-N
XLogP2.61
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-anilinoanthracene-9,10-dione
CID 20419
1-amino-4-(naphthalen-2-ylamino)anthracene-9,10-dione
CID 13162753
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
1-(4-aminoanilino)-2-chloroanthracene-9,10-dione
CID 140996903
2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione
CID 163912926

Frequently Asked Questions

What is the IUPAC name of CID 157497888?
The IUPAC name of CID 157497888 (CID 157497888) is not available.
What is the SMILES notation for CID 157497888?
The canonical SMILES for CID 157497888 is Nc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na].[Na].
What is the InChIKey of CID 157497888?
The InChIKey is BYAWUHSRSYQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.2Na/c21-11-5-7-12(8-6-11)23-16-10-9-15(22)17-18(16)20(25)14-4-2-1-3-13(14)19(17)24;;/h1-10,23H,21-22H2;;.
What are the key properties of CID 157497888?
CID 157497888 has a molecular weight of 375.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157497888 is sourced from PubChem (CID 157497888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).