sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate

C18H18N3NaO7S — CID 23678453

IUPACsodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate
SMILESCN(C)C(=O)/C=C/C1=CN2C(=O)c3cc4c(cc3NC(S(=O)(=O)[O-])[C@@H]2C1)OCO4.[Na+]
InChIInChI=1S/C18H19N3O7S.Na/c1-20(2)16(22)4-3-10-5-13-17(29(24,25)26)19-12-7-15-14(27-9-28-15)6-11(12)18(23)21(13)8-10;/h3-4,6-8,13,17,19H,5,9H2,1-2H3,(H,24,25,26);/q;+1/p-1/b4-3+;/t13-,17?;/m0./s1
InChIKeyQJQRNDGUWQVAEV-AAFSJPGBSA-M
MW443.41 g/mol
LogP-2.54
Rot. Bonds3

About sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate

sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate (PubChem CID 23678453) has the molecular formula C18H18N3NaO7S and a molecular weight of 443.41 g/mol. Its IUPAC name is sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate.

Molecular Properties

Compound Namesodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate
PubChem CID23678453
Molecular FormulaC18H18N3NaO7S
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Namesodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate
SMILESCN(C)C(=O)/C=C/C1=CN2C(=O)c3cc4c(cc3NC(S(=O)(=O)[O-])[C@@H]2C1)OCO4.[Na+]
InChIInChI=1S/C18H19N3O7S.Na/c1-20(2)16(22)4-3-10-5-13-17(29(24,25)26)19-12-7-15-14(27-9-28-15)6-11(12)18(23)21(13)8-10;/h3-4,6-8,13,17,19H,5,9H2,1-2H3,(H,24,25,26);/q;+1/p-1/b4-3+;/t13-,17?;/m0./s1
InChIKeyQJQRNDGUWQVAEV-AAFSJPGBSA-M
XLogP-2.54
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate?
The IUPAC name of sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate (CID 23678453) is sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate.
What is the SMILES notation for sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate?
The canonical SMILES for sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate is CN(C)C(=O)/C=C/C1=CN2C(=O)c3cc4c(cc3NC(S(=O)(=O)[O-])[C@@H]2C1)OCO4.[Na+].
What is the InChIKey of sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate?
The InChIKey is QJQRNDGUWQVAEV-AAFSJPGBSA-M. The full InChI is InChI=1S/C18H19N3O7S.Na/c1-20(2)16(22)4-3-10-5-13-17(29(24,25)26)19-12-7-15-14(27-9-28-15)6-11(12)18(23)21(13)8-10;/h3-4,6-8,13,17,19H,5,9H2,1-2H3,(H,24,25,26);/q;+1/p-1/b4-3+;/t13-,17?;/m0./s1.
What are the key properties of sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate?
sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate has a molecular weight of 443.41 g/mol, XLogP of -2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (7S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,10,12(16)-tetraene-8-sulfonate is sourced from PubChem (CID 23678453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).