CID 67799088

C24H27N5NaO3 — CID 67799088

IUPAC—
SMILESCCCCCc1ccc(C=CC(=O)c2cc(C)cc3c2OC(N)(c2nn[nH]n2)CO3)cc1.[Na]
InChIInChI=1S/C24H27N5O3.Na/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-20(30)19-13-16(2)14-21-22(19)32-24(25,15-31-21)23-26-28-29-27-23;/h7-14H,3-6,15,25H2,1-2H3,(H,26,27,28,29);
InChIKeyOTSREALHWWIMTJ-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.34
Rot. Bonds8

About CID 67799088

CID 67799088 (PubChem CID 67799088) has the molecular formula C24H27N5NaO3 and a molecular weight of 456.50 g/mol.

Molecular Properties

Compound NameCID 67799088
PubChem CID67799088
Molecular FormulaC24H27N5NaO3
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name—
SMILESCCCCCc1ccc(C=CC(=O)c2cc(C)cc3c2OC(N)(c2nn[nH]n2)CO3)cc1.[Na]
InChIInChI=1S/C24H27N5O3.Na/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-20(30)19-13-16(2)14-21-22(19)32-24(25,15-31-21)23-26-28-29-27-23;/h7-14H,3-6,15,25H2,1-2H3,(H,26,27,28,29);
InChIKeyOTSREALHWWIMTJ-UHFFFAOYSA-N
XLogP3.34
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;1-[3-amino-7-methyl-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-6-yl]-3-(4-pentylphenyl)prop-2-en-1-one;hydride
CID 173345899
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
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1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
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ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
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ethyl 3-(4-hexylphenyl)prop-2-enoate
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4-(4-hexylphenyl)but-3-en-2-one
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(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 67799088?
The IUPAC name of CID 67799088 (CID 67799088) is not available.
What is the SMILES notation for CID 67799088?
The canonical SMILES for CID 67799088 is CCCCCc1ccc(C=CC(=O)c2cc(C)cc3c2OC(N)(c2nn[nH]n2)CO3)cc1.[Na].
What is the InChIKey of CID 67799088?
The InChIKey is OTSREALHWWIMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.Na/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-20(30)19-13-16(2)14-21-22(19)32-24(25,15-31-21)23-26-28-29-27-23;/h7-14H,3-6,15,25H2,1-2H3,(H,26,27,28,29);.
What are the key properties of CID 67799088?
CID 67799088 has a molecular weight of 456.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67799088 is sourced from PubChem (CID 67799088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).