(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate

C14H18I3NO3 — CID 3042618

IUPAC(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate
SMILESCCCCCCOC(=O)OCc1c(I)cc(I)c(N)c1I
InChIInChI=1S/C14H18I3NO3/c1-2-3-4-5-6-20-14(19)21-8-9-10(15)7-11(16)13(18)12(9)17/h7H,2-6,8,18H2,1H3
InChIKeyCCQSNXQDETXHLO-UHFFFAOYSA-N
MW629.01 g/mol
LogP5.32
Rot. Bonds7

About (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate

(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate (PubChem CID 3042618) has the molecular formula C14H18I3NO3 and a molecular weight of 629.01 g/mol. Its IUPAC name is (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate.

Molecular Properties

Compound Name(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate
PubChem CID3042618
Molecular FormulaC14H18I3NO3
Molecular Weight629.01 g/mol
Exact Mass628.84
IUPAC Name(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate
SMILESCCCCCCOC(=O)OCc1c(I)cc(I)c(N)c1I
InChIInChI=1S/C14H18I3NO3/c1-2-3-4-5-6-20-14(19)21-8-9-10(15)7-11(16)13(18)12(9)17/h7H,2-6,8,18H2,1H3
InChIKeyCCQSNXQDETXHLO-UHFFFAOYSA-N
XLogP5.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
2-iodoethyl octyl carbonate
CID 15009140
iodomethyl undecyl carbonate
CID 139557128
heptyl iodomethyl carbonate
CID 23449029
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate?
The IUPAC name of (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate (CID 3042618) is (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate.
What is the SMILES notation for (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate?
The canonical SMILES for (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate is CCCCCCOC(=O)OCc1c(I)cc(I)c(N)c1I.
What is the InChIKey of (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate?
The InChIKey is CCQSNXQDETXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18I3NO3/c1-2-3-4-5-6-20-14(19)21-8-9-10(15)7-11(16)13(18)12(9)17/h7H,2-6,8,18H2,1H3.
What are the key properties of (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate?
(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate has a molecular weight of 629.01 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate is sourced from PubChem (CID 3042618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).