carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate

C31H42N3O9S+ — CID 86589117

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

carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate (PubChem CID 86589117) has the molecular formula C31H42N3O9S+ and a molecular weight of 632.76 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate.

Molecular Properties

• Compound Name: carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
• PubChem CID: 86589117
• Molecular Formula: C31H42N3O9S+
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.26
• IUPAC Name: carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
• SMILES: CCN(CC)c1ccc2cc(/C=C/c3ccc(S(=O)(=O)[O-])c[n+]3CCCCCC(=O)O)c(=O)oc2c1.C[N+](C)(C)CC(=O)O
• InChI: InChI=1S/C26H30N2O7S.C5H11NO2/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;1-6(2,3)4-5(7)8/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34);4H2,1-3H3/p+1
• InChIKey: GRTQEXKMWCFLIP-UHFFFAOYSA-O
• XLogP: 3.42
• TPSA: 169.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?

The IUPAC name of carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate (CID 86589117) is carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate.

What is the SMILES notation for carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?

The canonical SMILES for carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate is CCN(CC)c1ccc2cc(/C=C/c3ccc(S(=O)(=O)[O-])c[n+]3CCCCCC(=O)O)c(=O)oc2c1.C[N+](C)(C)CC(=O)O.

What is the InChIKey of carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?

The InChIKey is GRTQEXKMWCFLIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N2O7S.C5H11NO2/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;1-6(2,3)4-5(7)8/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34);4H2,1-3H3/p+1.

What are the key properties of carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate?

carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate has a molecular weight of 632.76 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate is sourced from PubChem (CID 86589117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).