2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride

C42H81Cl2N5O9 — CID 158838179

IUPAC2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride
SMILESCCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+](C)C.CCCCCCCCCCCCOC(=O)NC(=O)OCCCCCCCC.O=C=NC(=O)Cl.[Cl-]
InChIInChI=1S/C22H43NO4.C18H37N3O3.C2ClNO2.ClH/c1-3-5-7-9-11-12-13-14-16-18-20-27-22(25)23-21(24)26-19-17-15-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-16-24-18(23)20-17(22)19-14-15-21(2)3;3-2(6)4-1-5;/h3-20H2,1-2H3,(H,23,24,25);4-16H2,1-3H3,(H2,19,20,22,23);;1H
InChIKeyMJRGFRWUPRZQRI-UHFFFAOYSA-N
MW871.04 g/mol
LogP7.30
Rot. Bonds32

About 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride

2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride (PubChem CID 158838179) has the molecular formula C42H81Cl2N5O9 and a molecular weight of 871.04 g/mol. Its IUPAC name is 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride.

Molecular Properties

Compound Name2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride
PubChem CID158838179
Molecular FormulaC42H81Cl2N5O9
Molecular Weight871.04 g/mol
Exact Mass869.54
IUPAC Name2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride
SMILESCCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+](C)C.CCCCCCCCCCCCOC(=O)NC(=O)OCCCCCCCC.O=C=NC(=O)Cl.[Cl-]
InChIInChI=1S/C22H43NO4.C18H37N3O3.C2ClNO2.ClH/c1-3-5-7-9-11-12-13-14-16-18-20-27-22(25)23-21(24)26-19-17-15-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-16-24-18(23)20-17(22)19-14-15-21(2)3;3-2(6)4-1-5;/h3-20H2,1-2H3,(H,23,24,25);4-16H2,1-3H3,(H2,19,20,22,23);;1H
InChIKeyMJRGFRWUPRZQRI-UHFFFAOYSA-N
XLogP7.30
TPSA183.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.04
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride 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

2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide
CID 161430495
methyl N-hexoxycarbonylcarbamate
CID 153299552
hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
CID 67492149
hexyl N-tetradecylcarbamate
CID 91739120
dodecoxycarbonylcarbamic acid
CID 19778443
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
octadecyl N-propylcarbamate
CID 175015942
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
azane;octyl N-octylcarbamate
CID 175531380
octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
CID 173404500

Frequently Asked Questions

What is the IUPAC name of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride?
The IUPAC name of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride (CID 158838179) is 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride.
What is the SMILES notation for 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride?
The canonical SMILES for 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride is CCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+](C)C.CCCCCCCCCCCCOC(=O)NC(=O)OCCCCCCCC.O=C=NC(=O)Cl.[Cl-].
What is the InChIKey of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride?
The InChIKey is MJRGFRWUPRZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4.C18H37N3O3.C2ClNO2.ClH/c1-3-5-7-9-11-12-13-14-16-18-20-27-22(25)23-21(24)26-19-17-15-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-16-24-18(23)20-17(22)19-14-15-21(2)3;3-2(6)4-1-5;/h3-20H2,1-2H3,(H,23,24,25);4-16H2,1-3H3,(H2,19,20,22,23);;1H.
What are the key properties of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride?
2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride has a molecular weight of 871.04 g/mol, XLogP of 7.30, 32 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride is sourced from PubChem (CID 158838179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).