3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide

C34H48N4O4P+ — CID 59237963

IUPAC3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCCOP(=O)(CCC[n+]1ccc(C=Cc2ccc3c(c2)CCCN3CCC(=O)NCCN(C)C)c2ccccc21)OCC
InChIInChI=1S/C34H47N4O4P/c1-5-41-43(40,42-6-2)26-10-22-38-23-18-29(31-12-7-8-13-33(31)38)16-14-28-15-17-32-30(27-28)11-9-21-37(32)24-19-34(39)35-20-25-36(3)4/h7-8,12-18,23,27H,5-6,9-11,19-22,24-26H2,1-4H3/p+1
InChIKeyGORUPWRISACQLW-UHFFFAOYSA-O
MW607.76 g/mol
LogP5.77
Rot. Bonds16

About 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide

3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 59237963) has the molecular formula C34H48N4O4P+ and a molecular weight of 607.76 g/mol. Its IUPAC name is 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID59237963
Molecular FormulaC34H48N4O4P+
Molecular Weight607.76 g/mol
Exact Mass607.34
IUPAC Name3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCCOP(=O)(CCC[n+]1ccc(C=Cc2ccc3c(c2)CCCN3CCC(=O)NCCN(C)C)c2ccccc21)OCC
InChIInChI=1S/C34H47N4O4P/c1-5-41-43(40,42-6-2)26-10-22-38-23-18-29(31-12-7-8-13-33(31)38)16-14-28-15-17-32-30(27-28)11-9-21-37(32)24-19-34(39)35-20-25-36(3)4/h7-8,12-18,23,27H,5-6,9-11,19-22,24-26H2,1-4H3/p+1
InChIKeyGORUPWRISACQLW-UHFFFAOYSA-O
XLogP5.77
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide (CID 59237963) is 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide is CCOP(=O)(CCC[n+]1ccc(C=Cc2ccc3c(c2)CCCN3CCC(=O)NCCN(C)C)c2ccccc21)OCC.
What is the InChIKey of 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is GORUPWRISACQLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H47N4O4P/c1-5-41-43(40,42-6-2)26-10-22-38-23-18-29(31-12-7-8-13-33(31)38)16-14-28-15-17-32-30(27-28)11-9-21-37(32)24-19-34(39)35-20-25-36(3)4/h7-8,12-18,23,27H,5-6,9-11,19-22,24-26H2,1-4H3/p+1.
What are the key properties of 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide?
3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 607.76 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[1-(3-diethoxyphosphorylpropyl)quinolin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinolin-1-yl]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 59237963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).