CID 145470893

C19H23N5Ni2O3 — CID 145470893

IUPAC—
SMILESCC(=O)NCC(O)CNc1ccc(-c2ccc(N(N=[Ni])C(=[Ni])CO)nc2)cc1C
InChIInChI=1S/C19H23N5O3.2Ni/c1-13-9-15(16-4-6-19(23-10-16)24(20)7-8-25)3-5-18(13)22-12-17(27)11-21-14(2)26;;/h3-6,9-10,17,22,25,27H,8,11-12H2,1-2H3,(H,21,26);;
InChIKeySNWVWWVCGJDPJX-UHFFFAOYSA-N
MW486.81 g/mol
LogP1.09
Rot. Bonds10

About CID 145470893

CID 145470893 (PubChem CID 145470893) has the molecular formula C19H23N5Ni2O3 and a molecular weight of 486.81 g/mol.

Molecular Properties

Compound NameCID 145470893
PubChem CID145470893
Molecular FormulaC19H23N5Ni2O3
Molecular Weight486.81 g/mol
Exact Mass485.05
IUPAC Name—
SMILESCC(=O)NCC(O)CNc1ccc(-c2ccc(N(N=[Ni])C(=[Ni])CO)nc2)cc1C
InChIInChI=1S/C19H23N5O3.2Ni/c1-13-9-15(16-4-6-19(23-10-16)24(20)7-8-25)3-5-18(13)22-12-17(27)11-21-14(2)26;;/h3-6,9-10,17,22,25,27H,8,11-12H2,1-2H3,(H,21,26);;
InChIKeySNWVWWVCGJDPJX-UHFFFAOYSA-N
XLogP1.09
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145470893?
The IUPAC name of CID 145470893 (CID 145470893) is not available.
What is the SMILES notation for CID 145470893?
The canonical SMILES for CID 145470893 is CC(=O)NCC(O)CNc1ccc(-c2ccc(N(N=[Ni])C(=[Ni])CO)nc2)cc1C.
What is the InChIKey of CID 145470893?
The InChIKey is SNWVWWVCGJDPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.2Ni/c1-13-9-15(16-4-6-19(23-10-16)24(20)7-8-25)3-5-18(13)22-12-17(27)11-21-14(2)26;;/h3-6,9-10,17,22,25,27H,8,11-12H2,1-2H3,(H,21,26);;.
What are the key properties of CID 145470893?
CID 145470893 has a molecular weight of 486.81 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145470893 is sourced from PubChem (CID 145470893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).