N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine

C39H49N4O2+ — CID 10795044

IUPACN'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine
SMILESCOc1cc(C[n+]2c(C)cc(NCCCCCCCCCCNc3cc(C)nc4ccccc34)c3ccccc32)cc(OC)c1
InChIInChI=1S/C39H48N4O2/c1-29-23-37(34-17-11-13-19-36(34)42-29)40-21-15-9-7-5-6-8-10-16-22-41-38-24-30(2)43(39-20-14-12-18-35(38)39)28-31-25-32(44-3)27-33(26-31)45-4/h11-14,17-20,23-27H,5-10,15-16,21-22,28H2,1-4H3,(H,40,42)/p+1
InChIKeyGDERYWIOGUTQMC-UHFFFAOYSA-O
MW605.85 g/mol
LogP9.00
Rot. Bonds17

About N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine

N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine (PubChem CID 10795044) has the molecular formula C39H49N4O2+ and a molecular weight of 605.85 g/mol. Its IUPAC name is N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine.

Molecular Properties

Compound NameN'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine
PubChem CID10795044
Molecular FormulaC39H49N4O2+
Molecular Weight605.85 g/mol
Exact Mass605.39
IUPAC NameN'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine
SMILESCOc1cc(C[n+]2c(C)cc(NCCCCCCCCCCNc3cc(C)nc4ccccc34)c3ccccc32)cc(OC)c1
InChIInChI=1S/C39H48N4O2/c1-29-23-37(34-17-11-13-19-36(34)42-29)40-21-15-9-7-5-6-8-10-16-22-41-38-24-30(2)43(39-20-14-12-18-35(38)39)28-31-25-32(44-3)27-33(26-31)45-4/h11-14,17-20,23-27H,5-10,15-16,21-22,28H2,1-4H3,(H,40,42)/p+1
InChIKeyGDERYWIOGUTQMC-UHFFFAOYSA-O
XLogP9.00
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine?
The IUPAC name of N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine (CID 10795044) is N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine.
What is the SMILES notation for N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine?
The canonical SMILES for N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine is COc1cc(C[n+]2c(C)cc(NCCCCCCCCCCNc3cc(C)nc4ccccc34)c3ccccc32)cc(OC)c1.
What is the InChIKey of N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine?
The InChIKey is GDERYWIOGUTQMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H48N4O2/c1-29-23-37(34-17-11-13-19-36(34)42-29)40-21-15-9-7-5-6-8-10-16-22-41-38-24-30(2)43(39-20-14-12-18-35(38)39)28-31-25-32(44-3)27-33(26-31)45-4/h11-14,17-20,23-27H,5-10,15-16,21-22,28H2,1-4H3,(H,40,42)/p+1.
What are the key properties of N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine?
N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine has a molecular weight of 605.85 g/mol, XLogP of 9.00, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine is sourced from PubChem (CID 10795044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).