N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide

C39H42N3O3+ — CID 23758656

IUPACN-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide
SMILESNCCNC(=O)CCCCC[n+]1c(/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)ccc2ccccc21
InChIInChI=1S/C39H41N3O3/c40-25-26-41-39(43)18-8-3-11-27-42-35(23-21-34-16-9-10-17-36(34)42)22-19-31-20-24-37(44-29-32-12-4-1-5-13-32)38(28-31)45-30-33-14-6-2-7-15-33/h1-2,4-7,9-10,12-17,19-24,28H,3,8,11,18,25-27,29-30,40H2/p+1/b22-19+
InChIKeyREHMCGXDUUSTTJ-ZBJSNUHESA-O
MW600.78 g/mol
LogP7.09
Rot. Bonds16

About N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide (PubChem CID 23758656) has the molecular formula C39H42N3O3+ and a molecular weight of 600.78 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide
PubChem CID23758656
Molecular FormulaC39H42N3O3+
Molecular Weight600.78 g/mol
Exact Mass600.32
IUPAC NameN-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide
SMILESNCCNC(=O)CCCCC[n+]1c(/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)ccc2ccccc21
InChIInChI=1S/C39H41N3O3/c40-25-26-41-39(43)18-8-3-11-27-42-35(23-21-34-16-9-10-17-36(34)42)22-19-31-20-24-37(44-29-32-12-4-1-5-13-32)38(28-31)45-30-33-14-6-2-7-15-33/h1-2,4-7,9-10,12-17,19-24,28H,3,8,11,18,25-27,29-30,40H2/p+1/b22-19+
InChIKeyREHMCGXDUUSTTJ-ZBJSNUHESA-O
XLogP7.09
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide (CID 23758656) is N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide is NCCNC(=O)CCCCC[n+]1c(/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)ccc2ccccc21.
What is the InChIKey of N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide?
The InChIKey is REHMCGXDUUSTTJ-ZBJSNUHESA-O. The full InChI is InChI=1S/C39H41N3O3/c40-25-26-41-39(43)18-8-3-11-27-42-35(23-21-34-16-9-10-17-36(34)42)22-19-31-20-24-37(44-29-32-12-4-1-5-13-32)38(28-31)45-30-33-14-6-2-7-15-33/h1-2,4-7,9-10,12-17,19-24,28H,3,8,11,18,25-27,29-30,40H2/p+1/b22-19+.
What are the key properties of N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide has a molecular weight of 600.78 g/mol, XLogP of 7.09, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide is sourced from PubChem (CID 23758656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).