3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid

C29H39NO8S — CID 151391056

IUPAC3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(CC(c2cccc(C(=O)O)c2)S(=O)(=O)O)nc1/C=C/C(=O)O
InChIInChI=1S/C29H39NO8S/c1-2-3-4-5-6-7-8-9-10-11-19-38-26-17-15-24(30-25(26)16-18-28(31)32)21-27(39(35,36)37)22-13-12-14-23(20-22)29(33)34/h12-18,20,27H,2-11,19,21H2,1H3,(H,31,32)(H,33,34)(H,35,36,37)/b18-16+
InChIKeyOULKKXRSKSPEHH-FBMGVBCBSA-N
MW561.70 g/mol
LogP6.35
Rot. Bonds19

About 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid

3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid (PubChem CID 151391056) has the molecular formula C29H39NO8S and a molecular weight of 561.70 g/mol. Its IUPAC name is 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid
PubChem CID151391056
Molecular FormulaC29H39NO8S
Molecular Weight561.70 g/mol
Exact Mass561.24
IUPAC Name3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(CC(c2cccc(C(=O)O)c2)S(=O)(=O)O)nc1/C=C/C(=O)O
InChIInChI=1S/C29H39NO8S/c1-2-3-4-5-6-7-8-9-10-11-19-38-26-17-15-24(30-25(26)16-18-28(31)32)21-27(39(35,36)37)22-13-12-14-23(20-22)29(33)34/h12-18,20,27H,2-11,19,21H2,1H3,(H,31,32)(H,33,34)(H,35,36,37)/b18-16+
InChIKeyOULKKXRSKSPEHH-FBMGVBCBSA-N
XLogP6.35
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid?
The IUPAC name of 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid (CID 151391056) is 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid?
The canonical SMILES for 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid is CCCCCCCCCCCCOc1ccc(CC(c2cccc(C(=O)O)c2)S(=O)(=O)O)nc1/C=C/C(=O)O.
What is the InChIKey of 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid?
The InChIKey is OULKKXRSKSPEHH-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H39NO8S/c1-2-3-4-5-6-7-8-9-10-11-19-38-26-17-15-24(30-25(26)16-18-28(31)32)21-27(39(35,36)37)22-13-12-14-23(20-22)29(33)34/h12-18,20,27H,2-11,19,21H2,1H3,(H,31,32)(H,33,34)(H,35,36,37)/b18-16+.
What are the key properties of 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid?
3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid has a molecular weight of 561.70 g/mol, XLogP of 6.35, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid is sourced from PubChem (CID 151391056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).