ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate

C35H50N3O6+ — CID 68913230

IUPACethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate
SMILESCCCCCCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIInChI=1S/C35H49N3O6/c1-6-9-10-11-12-13-14-15-16-17-31-28-24-33(42-5)32(41-4)23-27(28)20-21-38(31)25-26-18-19-29(36-34(39)43-7-2)30(22-26)37-35(40)44-8-3/h18-24H,6-17,25H2,1-5H3,(H-,36,37,39,40)/p+1
InChIKeyADYWQBCMFLZAFN-UHFFFAOYSA-O
MW608.80 g/mol
LogP8.40
Rot. Bonds18

About ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate

ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate (PubChem CID 68913230) has the molecular formula C35H50N3O6+ and a molecular weight of 608.80 g/mol. Its IUPAC name is ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate
PubChem CID68913230
Molecular FormulaC35H50N3O6+
Molecular Weight608.80 g/mol
Exact Mass608.37
IUPAC Nameethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate
SMILESCCCCCCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIInChI=1S/C35H49N3O6/c1-6-9-10-11-12-13-14-15-16-17-31-28-24-33(42-5)32(41-4)23-27(28)20-21-38(31)25-26-18-19-29(36-34(39)43-7-2)30(22-26)37-35(40)44-8-3/h18-24H,6-17,25H2,1-5H3,(H-,36,37,39,40)/p+1
InChIKeyADYWQBCMFLZAFN-UHFFFAOYSA-O
XLogP8.40
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride
CID 68913229
2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium
CID 68915619
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
CID 87903396
(2,4-dioctylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141284600
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
ethyl 2-[(4-aminophenyl)methoxycarbonylamino]-4,5-dimethoxybenzoate
CID 11014212
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
N-(4-butylphenyl)-2,4,5-trimethoxybenzamide
CID 9442098

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate?
The IUPAC name of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate (CID 68913230) is ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate is CCCCCCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(NC(=O)OCC)c(NC(=O)OCC)c1.
What is the InChIKey of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate?
The InChIKey is ADYWQBCMFLZAFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H49N3O6/c1-6-9-10-11-12-13-14-15-16-17-31-28-24-33(42-5)32(41-4)23-27(28)20-21-38(31)25-26-18-19-29(36-34(39)43-7-2)30(22-26)37-35(40)44-8-3/h18-24H,6-17,25H2,1-5H3,(H-,36,37,39,40)/p+1.
What are the key properties of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate?
ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate has a molecular weight of 608.80 g/mol, XLogP of 8.40, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 68913230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).