hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium

C35H70N3O5+ — CID 170651561

IUPAChexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OC)C1
InChIInChI=1S/C35H69N3O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(5,6)23-24-42-25-26-43-33(40)37-31-27-34(2,3)29-35(4,28-31)30-36-32(39)41-7/h31H,8-30H2,1-7H3,(H-,36,37,39,40)/p+1
InChIKeyFBFNOMKFCPLUJR-UHFFFAOYSA-O
MW612.96 g/mol
LogP8.23
Rot. Bonds24

About hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium

hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 170651561) has the molecular formula C35H70N3O5+ and a molecular weight of 612.96 g/mol. Its IUPAC name is hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
PubChem CID170651561
Molecular FormulaC35H70N3O5+
Molecular Weight612.96 g/mol
Exact Mass612.53
IUPAC Namehexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OC)C1
InChIInChI=1S/C35H69N3O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(5,6)23-24-42-25-26-43-33(40)37-31-27-34(2,3)29-35(4,28-31)30-36-32(39)41-7/h31H,8-30H2,1-7H3,(H-,36,37,39,40)/p+1
InChIKeyFBFNOMKFCPLUJR-UHFFFAOYSA-O
XLogP8.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium?
The IUPAC name of hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium (CID 170651561) is hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OC)C1.
What is the InChIKey of hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium?
The InChIKey is FBFNOMKFCPLUJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H69N3O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(5,6)23-24-42-25-26-43-33(40)37-31-27-34(2,3)29-35(4,28-31)30-36-32(39)41-7/h31H,8-30H2,1-7H3,(H-,36,37,39,40)/p+1.
What are the key properties of hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium?
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 612.96 g/mol, XLogP of 8.23, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 170651561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).