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

C24H28N5NaO3 — CID 173345899

IUPACsodium;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
SMILESCCCCCc1ccc(C=CC(=O)c2cc3c(cc2C)OCC(N)(c2nn[nH]n2)O3)cc1.[H-].[Na+]
InChIInChI=1S/C24H27N5O3.Na.H/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-20(30)19-14-22-21(13-16(19)2)31-15-24(25,32-22)23-26-28-29-27-23;;/h7-14H,3-6,15,25H2,1-2H3,(H,26,27,28,29);;/q;+1;-1
InChIKeyRVQRUZJYDZTGOP-UHFFFAOYSA-N
MW457.51 g/mol
LogP0.84
Rot. Bonds8

About 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

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 (PubChem CID 173345899) has the molecular formula C24H28N5NaO3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID173345899
Molecular FormulaC24H28N5NaO3
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Namesodium;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
SMILESCCCCCc1ccc(C=CC(=O)c2cc3c(cc2C)OCC(N)(c2nn[nH]n2)O3)cc1.[H-].[Na+]
InChIInChI=1S/C24H27N5O3.Na.H/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-20(30)19-14-22-21(13-16(19)2)31-15-24(25,32-22)23-26-28-29-27-23;;/h7-14H,3-6,15,25H2,1-2H3,(H,26,27,28,29);;/q;+1;-1
InChIKeyRVQRUZJYDZTGOP-UHFFFAOYSA-N
XLogP0.84
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.84
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

CID 67799088
CID 67799088
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
CID 151335867
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
CID 67659559
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one
CID 70459498
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 67806254
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1ccc(C=CC(=O)c2cc3c(cc2C)OCC(N)(c2nn[nH]n2)O3)cc1.[H-].[Na+].
What is the InChIKey of 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?
The InChIKey is RVQRUZJYDZTGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.Na.H/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-20(30)19-14-22-21(13-16(19)2)31-15-24(25,32-22)23-26-28-29-27-23;;/h7-14H,3-6,15,25H2,1-2H3,(H,26,27,28,29);;/q;+1;-1.
What are the key properties of 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?
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 has a molecular weight of 457.51 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173345899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).