2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide

C37H78ClIN6O6 — CID 161430495

IUPAC2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide
SMILESCCCCCCCCCCCCOC(=O)NC(=O)NCC[N+](C)(C)C.CCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+](C)C.[Cl-].[I-]
InChIInChI=1S/C19H39N3O3.C18H37N3O3.ClH.HI/c1-5-6-7-8-9-10-11-12-13-14-17-25-19(24)21-18(23)20-15-16-22(2,3)4;1-4-5-6-7-8-9-10-11-12-13-16-24-18(23)20-17(22)19-14-15-21(2)3;;/h5-17H2,1-4H3,(H-,20,21,23,24);4-16H2,1-3H3,(H2,19,20,22,23);2*1H
InChIKeyFUDGDNVQSYHEKW-UHFFFAOYSA-N
MW865.42 g/mol
LogP0.54
Rot. Bonds28

About 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide

2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide (PubChem CID 161430495) has the molecular formula C37H78ClIN6O6 and a molecular weight of 865.42 g/mol. Its IUPAC name is 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide.

Molecular Properties

Compound Name2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide
PubChem CID161430495
Molecular FormulaC37H78ClIN6O6
Molecular Weight865.42 g/mol
Exact Mass864.47
IUPAC Name2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide
SMILESCCCCCCCCCCCCOC(=O)NC(=O)NCC[N+](C)(C)C.CCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+](C)C.[Cl-].[I-]
InChIInChI=1S/C19H39N3O3.C18H37N3O3.ClH.HI/c1-5-6-7-8-9-10-11-12-13-14-17-25-19(24)21-18(23)20-15-16-22(2,3)4;1-4-5-6-7-8-9-10-11-12-13-16-24-18(23)20-17(22)19-14-15-21(2)3;;/h5-17H2,1-4H3,(H-,20,21,23,24);4-16H2,1-3H3,(H2,19,20,22,23);2*1H
InChIKeyFUDGDNVQSYHEKW-UHFFFAOYSA-N
XLogP0.54
TPSA139.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500865.42
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride
CID 158838179
2-(ethoxycarbonylcarbamoylamino)ethyl-trimethylazanium iodide
CID 11964589
hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
CID 67492149
dodecoxycarbonylcarbamic acid
CID 19778443
hexyl N-tetradecylcarbamate
CID 91739120
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
methyl N-hexoxycarbonylcarbamate
CID 153299552
undecyl N-octylcarbamate
CID 168918698
octadecyl N-propylcarbamate
CID 175015942
trimethyl(2-tetradecoxycarbonyloxyethyl)azanium
CID 86345276
azane;octyl N-octylcarbamate
CID 175531380
hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide
CID 159497220

Frequently Asked Questions

What is the IUPAC name of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide?
The IUPAC name of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide (CID 161430495) is 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide.
What is the SMILES notation for 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide?
The canonical SMILES for 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide is CCCCCCCCCCCCOC(=O)NC(=O)NCC[N+](C)(C)C.CCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+](C)C.[Cl-].[I-].
What is the InChIKey of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide?
The InChIKey is FUDGDNVQSYHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O3.C18H37N3O3.ClH.HI/c1-5-6-7-8-9-10-11-12-13-14-17-25-19(24)21-18(23)20-15-16-22(2,3)4;1-4-5-6-7-8-9-10-11-12-13-16-24-18(23)20-17(22)19-14-15-21(2)3;;/h5-17H2,1-4H3,(H-,20,21,23,24);4-16H2,1-3H3,(H2,19,20,22,23);2*1H.
What are the key properties of 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide?
2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide has a molecular weight of 865.42 g/mol, XLogP of 0.54, 28 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide is sourced from PubChem (CID 161430495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).