methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate

C34H48N3O7S+ — CID 170959769

About methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate

methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate (PubChem CID 170959769) has the molecular formula C34H48N3O7S+ and a molecular weight of 642.84 g/mol. Its IUPAC name is methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate.

Molecular Properties

• Compound Name: methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate
• PubChem CID: 170959769
• Molecular Formula: C34H48N3O7S+
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.32
• IUPAC Name: methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate
• SMILES: CCN(CC)c1ccc2cc(/C=C/c3ccc(S(=O)(=O)OC)c[n+]3CCCCCC(=O)NCCOCCC(C)C)c(=O)oc2c1
• InChI: InChI=1S/C34H47N3O7S/c1-6-36(7-2)30-15-12-27-23-28(34(39)44-32(27)24-30)13-14-29-16-17-31(45(40,41)42-5)25-37(29)20-10-8-9-11-33(38)35-19-22-43-21-18-26(3)4/h12-17,23-26H,6-11,18-22H2,1-5H3/p+1
• InChIKey: UKEOGKQMQURTEE-UHFFFAOYSA-O
• XLogP: 5.17
• TPSA: 119.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate?

The IUPAC name of methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate (CID 170959769) is methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate.

What is the SMILES notation for methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate?

The canonical SMILES for methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate is CCN(CC)c1ccc2cc(/C=C/c3ccc(S(=O)(=O)OC)c[n+]3CCCCCC(=O)NCCOCCC(C)C)c(=O)oc2c1.

What is the InChIKey of methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate?

The InChIKey is UKEOGKQMQURTEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H47N3O7S/c1-6-36(7-2)30-15-12-27-23-28(34(39)44-32(27)24-30)13-14-29-16-17-31(45(40,41)42-5)25-37(29)20-10-8-9-11-33(38)35-19-22-43-21-18-26(3)4/h12-17,23-26H,6-11,18-22H2,1-5H3/p+1.

What are the key properties of methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate?

methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate has a molecular weight of 642.84 g/mol, XLogP of 5.17, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(3-methylbutoxy)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonate is sourced from PubChem (CID 170959769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).