sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

C19H32NNaO3 — CID 141182996

IUPACsodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCCN(CCCCC)C(=O)C1C2CCC(C2)C1C(=O)[O-].[Na+]
InChIInChI=1S/C19H33NO3.Na/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23;/h14-17H,3-13H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyZNWLMDMZWZYXDZ-UHFFFAOYSA-M
MW345.46 g/mol
LogP-0.39
Rot. Bonds10

About sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 141182996) has the molecular formula C19H32NNaO3 and a molecular weight of 345.46 g/mol. Its IUPAC name is sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID141182996
Molecular FormulaC19H32NNaO3
Molecular Weight345.46 g/mol
Exact Mass345.23
IUPAC Namesodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCCN(CCCCC)C(=O)C1C2CCC(C2)C1C(=O)[O-].[Na+]
InChIInChI=1S/C19H33NO3.Na/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23;/h14-17H,3-13H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyZNWLMDMZWZYXDZ-UHFFFAOYSA-M
XLogP-0.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 141182996) is sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is CCCCCN(CCCCC)C(=O)C1C2CCC(C2)C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZNWLMDMZWZYXDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33NO3.Na/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23;/h14-17H,3-13H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 345.46 g/mol, XLogP of -0.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 141182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).