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

C35H50ClN3O6 — CID 68913229

IUPACethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride
SMILESCCCCCCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(NC(=O)OCC)c(NC(=O)OCC)c1.[Cl-]
InChIInChI=1S/C35H49N3O6.ClH/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);1H
InChIKeySIKNAQLREVNRPS-UHFFFAOYSA-N
MW644.25 g/mol
LogP5.41
Rot. Bonds18

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

ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride (PubChem CID 68913229) has the molecular formula C35H50ClN3O6 and a molecular weight of 644.25 g/mol. Its IUPAC name is ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride.

Molecular Properties

Compound Nameethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride
PubChem CID68913229
Molecular FormulaC35H50ClN3O6
Molecular Weight644.25 g/mol
Exact Mass643.34
IUPAC Nameethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride
SMILESCCCCCCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(NC(=O)OCC)c(NC(=O)OCC)c1.[Cl-]
InChIInChI=1S/C35H49N3O6.ClH/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);1H
InChIKeySIKNAQLREVNRPS-UHFFFAOYSA-N
XLogP5.41
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.25
LogP ≤ 55.41
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 chloride with MolForge

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Related Compounds

ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 68913230
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 chloride?
The IUPAC name of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride (CID 68913229) is ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride.
What is the SMILES notation for ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride?
The canonical SMILES for ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride is CCCCCCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(NC(=O)OCC)c(NC(=O)OCC)c1.[Cl-].
What is the InChIKey of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride?
The InChIKey is SIKNAQLREVNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O6.ClH/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);1H.
What are the key properties of ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride?
ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride has a molecular weight of 644.25 g/mol, XLogP of 5.41, 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 chloride is sourced from PubChem (CID 68913229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).