bis(6-aminohexyl) carbonate

C13H28N2O3 — CID 87932900

IUPACbis(6-aminohexyl) carbonate
SMILESNCCCCCCOC(=O)OCCCCCCN
InChIInChI=1S/C13H28N2O3/c14-9-5-1-3-7-11-17-13(16)18-12-8-4-2-6-10-15/h1-12,14-15H2
InChIKeyISJFYDAHBSUYQF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.18
Rot. Bonds12

About bis(6-aminohexyl) carbonate

bis(6-aminohexyl) carbonate (PubChem CID 87932900) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is bis(6-aminohexyl) carbonate.

Molecular Properties

Compound Namebis(6-aminohexyl) carbonate
PubChem CID87932900
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Namebis(6-aminohexyl) carbonate
SMILESNCCCCCCOC(=O)OCCCCCCN
InChIInChI=1S/C13H28N2O3/c14-9-5-1-3-7-11-17-13(16)18-12-8-4-2-6-10-15/h1-12,14-15H2
InChIKeyISJFYDAHBSUYQF-UHFFFAOYSA-N
XLogP2.18
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-aminononyl carbamate
CID 87884060
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
6-aminohexyl carbonate
CID 59921398
6-aminohexyl hydrogen carbonate;hydrochloride
CID 171616811
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
5-(2-methoxyethoxycarbonyloxy)pentyl 2-methoxyethyl carbonate
CID 91693764
heptyl octyl carbonate
CID 21498015
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395

Frequently Asked Questions

What is the IUPAC name of bis(6-aminohexyl) carbonate?
The IUPAC name of bis(6-aminohexyl) carbonate (CID 87932900) is bis(6-aminohexyl) carbonate.
What is the SMILES notation for bis(6-aminohexyl) carbonate?
The canonical SMILES for bis(6-aminohexyl) carbonate is NCCCCCCOC(=O)OCCCCCCN.
What is the InChIKey of bis(6-aminohexyl) carbonate?
The InChIKey is ISJFYDAHBSUYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3/c14-9-5-1-3-7-11-17-13(16)18-12-8-4-2-6-10-15/h1-12,14-15H2.
What are the key properties of bis(6-aminohexyl) carbonate?
bis(6-aminohexyl) carbonate has a molecular weight of 260.38 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-aminohexyl) carbonate is sourced from PubChem (CID 87932900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).