calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride

C29H46CaO2 — CID 174547985

IUPACcalcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
SMILESCCCCCCCCCc1cc2ccccc2c(C(=O)O)c1CCCCCCCCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C29H44O2.Ca.2H/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(29(30)31)26(24)21-16-14-12-10-8-6-4-2;;;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,30,31);;;/q;+2;2*-1
InChIKeyJCKZZZKPJSVCAY-UHFFFAOYSA-N
MW466.76 g/mol
LogP8.97
Rot. Bonds17

About calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride

calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride (PubChem CID 174547985) has the molecular formula C29H46CaO2 and a molecular weight of 466.76 g/mol. Its IUPAC name is calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride.

Molecular Properties

Compound Namecalcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
PubChem CID174547985
Molecular FormulaC29H46CaO2
Molecular Weight466.76 g/mol
Exact Mass466.31
IUPAC Namecalcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
SMILESCCCCCCCCCc1cc2ccccc2c(C(=O)O)c1CCCCCCCCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C29H44O2.Ca.2H/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(29(30)31)26(24)21-16-14-12-10-8-6-4-2;;;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,30,31);;;/q;+2;2*-1
InChIKeyJCKZZZKPJSVCAY-UHFFFAOYSA-N
XLogP8.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
1,2,3-trioctylnaphthalene
CID 20513034
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104

Frequently Asked Questions

What is the IUPAC name of calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride?
The IUPAC name of calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride (CID 174547985) is calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride.
What is the SMILES notation for calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride?
The canonical SMILES for calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride is CCCCCCCCCc1cc2ccccc2c(C(=O)O)c1CCCCCCCCC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride?
The InChIKey is JCKZZZKPJSVCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2.Ca.2H/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(29(30)31)26(24)21-16-14-12-10-8-6-4-2;;;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,30,31);;;/q;+2;2*-1.
What are the key properties of calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride?
calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride has a molecular weight of 466.76 g/mol, XLogP of 8.97, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride is sourced from PubChem (CID 174547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).