hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide

C49H98ClIN6O6 — CID 159497220

IUPAChexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(=O)NCC[N+]1(C)CCCC1.CCCCCCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+]1CCCC1.[Cl-].[I-]
InChIInChI=1S/C25H49N3O3.C24H47N3O3.ClH.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-31-25(30)27-24(29)26-19-22-28(2)20-16-17-21-28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-24(29)26-23(28)25-18-21-27-19-15-16-20-27;;/h3-23H2,1-2H3,(H-,26,27,29,30);2-22H2,1H3,(H2,25,26,28,29);2*1H
InChIKeyYRKYRCHKKSBKGT-UHFFFAOYSA-N
MW1029.72 g/mol
LogP4.73
Rot. Bonds36

About hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide

hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide (PubChem CID 159497220) has the molecular formula C49H98ClIN6O6 and a molecular weight of 1029.72 g/mol. Its IUPAC name is hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide.

Molecular Properties

Compound Namehexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide
PubChem CID159497220
Molecular FormulaC49H98ClIN6O6
Molecular Weight1029.72 g/mol
Exact Mass1028.63
IUPAC Namehexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(=O)NCC[N+]1(C)CCCC1.CCCCCCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+]1CCCC1.[Cl-].[I-]
InChIInChI=1S/C25H49N3O3.C24H47N3O3.ClH.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-31-25(30)27-24(29)26-19-22-28(2)20-16-17-21-28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-24(29)26-23(28)25-18-21-27-19-15-16-20-27;;/h3-23H2,1-2H3,(H-,26,27,29,30);2-22H2,1H3,(H2,25,26,28,29);2*1H
InChIKeyYRKYRCHKKSBKGT-UHFFFAOYSA-N
XLogP4.73
TPSA139.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001029.72
LogP ≤ 54.73
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

hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
CID 67492149
2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;2-(dodecoxycarbonylcarbamoylamino)ethyl-trimethylazanium;chloride;iodide
CID 161430495
hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
CID 57191320
methyl N-hexoxycarbonylcarbamate
CID 153299552
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
dodecoxycarbonylcarbamic acid
CID 19778443
hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
CID 175015942
5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608
azane;octyl N-octylcarbamate
CID 175531380
2-(dodecoxycarbonylcarbamoylamino)ethyl-dimethylazanium;octyl N-dodecoxycarbonylcarbamate;N-(oxomethylidene)carbamoyl chloride;chloride
CID 158838179

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide?
The IUPAC name of hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide (CID 159497220) is hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide.
What is the SMILES notation for hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide?
The canonical SMILES for hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide is CCCCCCCCCCCCCCCCOC(=O)NC(=O)NCC[N+]1(C)CCCC1.CCCCCCCCCCCCCCCCOC(=O)NC(=O)NCC[NH+]1CCCC1.[Cl-].[I-].
What is the InChIKey of hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide?
The InChIKey is YRKYRCHKKSBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3O3.C24H47N3O3.ClH.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-31-25(30)27-24(29)26-19-22-28(2)20-16-17-21-28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-24(29)26-23(28)25-18-21-27-19-15-16-20-27;;/h3-23H2,1-2H3,(H-,26,27,29,30);2-22H2,1H3,(H2,25,26,28,29);2*1H.
What are the key properties of hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide?
hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide has a molecular weight of 1029.72 g/mol, XLogP of 4.73, 36 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylcarbamoyl]carbamate;hexadecyl N-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)carbamate;chloride;iodide is sourced from PubChem (CID 159497220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).