1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate

C26H30N2O7S — CID 91992744

IUPAC1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
SMILESCCN(CC)c1ccc2cc(C=Cc3ccc(S(=O)(=O)[O-])c[n+]3CCCCCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)
InChIKeyXWKHECGJHWMWTB-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.65
Rot. Bonds12

About 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate

1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate (PubChem CID 91992744) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
PubChem CID91992744
Molecular FormulaC26H30N2O7S
Molecular Weight514.60 g/mol
Exact Mass514.18
IUPAC Name1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
SMILESCCN(CC)c1ccc2cc(C=Cc3ccc(S(=O)(=O)[O-])c[n+]3CCCCCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)
InChIKeyXWKHECGJHWMWTB-UHFFFAOYSA-N
XLogP3.65
TPSA131.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate (CID 91992744) is 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate is CCN(CC)c1ccc2cc(C=Cc3ccc(S(=O)(=O)[O-])c[n+]3CCCCCC(=O)O)c(=O)oc2c1.
What is the InChIKey of 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?
The InChIKey is XWKHECGJHWMWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34).
What are the key properties of 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?
1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate has a molecular weight of 514.60 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate is sourced from PubChem (CID 91992744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).