N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine

C48H60N4O6+2 — CID 10011109

IUPACN-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
SMILESCOc1cc(OC)c(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4c(OC)cc(OC)cc4OC)c4ccccc43)c3ccccc23)c(OC)c1
InChIInChI=1S/C48H58N4O6/c1-53-35-29-45(55-3)39(46(30-35)56-4)33-49-41-23-27-51(43-21-15-13-19-37(41)43)25-17-11-9-7-8-10-12-18-26-52-28-24-42(38-20-14-16-22-44(38)52)50-34-40-47(57-5)31-36(54-2)32-48(40)58-6/h13-16,19-24,27-32H,7-12,17-18,25-26,33-34H2,1-6H3/p+2
InChIKeyDGRYUOHWQSFLKW-UHFFFAOYSA-P
MW789.03 g/mol
LogP9.66
Rot. Bonds23

About N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine

N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine (PubChem CID 10011109) has the molecular formula C48H60N4O6+2 and a molecular weight of 789.03 g/mol. Its IUPAC name is N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound NameN-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
PubChem CID10011109
Molecular FormulaC48H60N4O6+2
Molecular Weight789.03 g/mol
Exact Mass788.45
IUPAC NameN-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
SMILESCOc1cc(OC)c(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4c(OC)cc(OC)cc4OC)c4ccccc43)c3ccccc23)c(OC)c1
InChIInChI=1S/C48H58N4O6/c1-53-35-29-45(55-3)39(46(30-35)56-4)33-49-41-23-27-51(43-21-15-13-19-37(41)43)25-17-11-9-7-8-10-12-18-26-52-28-24-42(38-20-14-16-22-44(38)52)50-34-40-47(57-5)31-36(54-2)32-48(40)58-6/h13-16,19-24,27-32H,7-12,17-18,25-26,33-34H2,1-6H3/p+2
InChIKeyDGRYUOHWQSFLKW-UHFFFAOYSA-P
XLogP9.66
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
The IUPAC name of N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine (CID 10011109) is N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine.
What is the SMILES notation for N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
The canonical SMILES for N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine is COc1cc(OC)c(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4c(OC)cc(OC)cc4OC)c4ccccc43)c3ccccc23)c(OC)c1.
What is the InChIKey of N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
The InChIKey is DGRYUOHWQSFLKW-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H58N4O6/c1-53-35-29-45(55-3)39(46(30-35)56-4)33-49-41-23-27-51(43-21-15-13-19-37(41)43)25-17-11-9-7-8-10-12-18-26-52-28-24-42(38-20-14-16-22-44(38)52)50-34-40-47(57-5)31-36(54-2)32-48(40)58-6/h13-16,19-24,27-32H,7-12,17-18,25-26,33-34H2,1-6H3/p+2.
What are the key properties of N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine has a molecular weight of 789.03 g/mol, XLogP of 9.66, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethoxyphenyl)methyl]-1-[10-[4-[(2,4,6-trimethoxyphenyl)methylamino]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 10011109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).