2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine

C25H36N2O7S — CID 88768642

IUPAC2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine
SMILESCCCCCCCCCCCC[n+]1cccc(/C=N\O)c1.O=C(O)c1cc(S(=O)(=O)O)ccc1[O-]
InChIInChI=1S/C18H30N2O.C7H6O6S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-18(17-20)16-19-21;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h12-13,15-17H,2-11,14H2,1H3;1-3,8H,(H,9,10)(H,11,12,13)/b19-16-;
InChIKeyUONYMEGCTCKUPR-JWJVXZKMSA-N
MW508.64 g/mol
LogP4.41
Rot. Bonds14

About 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine

2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine (PubChem CID 88768642) has the molecular formula C25H36N2O7S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine
PubChem CID88768642
Molecular FormulaC25H36N2O7S
Molecular Weight508.64 g/mol
Exact Mass508.22
IUPAC Name2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine
SMILESCCCCCCCCCCCC[n+]1cccc(/C=N\O)c1.O=C(O)c1cc(S(=O)(=O)O)ccc1[O-]
InChIInChI=1S/C18H30N2O.C7H6O6S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-18(17-20)16-19-21;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h12-13,15-17H,2-11,14H2,1H3;1-3,8H,(H,9,10)(H,11,12,13)/b19-16-;
InChIKeyUONYMEGCTCKUPR-JWJVXZKMSA-N
XLogP4.41
TPSA151.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine?
The IUPAC name of 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine (CID 88768642) is 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine.
What is the SMILES notation for 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine?
The canonical SMILES for 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine is CCCCCCCCCCCC[n+]1cccc(/C=N\O)c1.O=C(O)c1cc(S(=O)(=O)O)ccc1[O-].
What is the InChIKey of 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine?
The InChIKey is UONYMEGCTCKUPR-JWJVXZKMSA-N. The full InChI is InChI=1S/C18H30N2O.C7H6O6S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-18(17-20)16-19-21;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h12-13,15-17H,2-11,14H2,1H3;1-3,8H,(H,9,10)(H,11,12,13)/b19-16-;.
What are the key properties of 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine?
2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine has a molecular weight of 508.64 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine is sourced from PubChem (CID 88768642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).