8-amino-3-(diiodoamino)octan-2-one

C8H16I2N2O — CID 88698976

IUPAC8-amino-3-(diiodoamino)octan-2-one
SMILESCC(=O)C(CCCCCN)N(I)I
InChIInChI=1S/C8H16I2N2O/c1-7(13)8(12(9)10)5-3-2-4-6-11/h8H,2-6,11H2,1H3
InChIKeyPSWKEOCIWKPKMT-UHFFFAOYSA-N
MW410.04 g/mol
LogP2.47
Rot. Bonds7

About 8-amino-3-(diiodoamino)octan-2-one

8-amino-3-(diiodoamino)octan-2-one (PubChem CID 88698976) has the molecular formula C8H16I2N2O and a molecular weight of 410.04 g/mol. Its IUPAC name is 8-amino-3-(diiodoamino)octan-2-one.

Molecular Properties

Compound Name8-amino-3-(diiodoamino)octan-2-one
PubChem CID88698976
Molecular FormulaC8H16I2N2O
Molecular Weight410.04 g/mol
Exact Mass409.94
IUPAC Name8-amino-3-(diiodoamino)octan-2-one
SMILESCC(=O)C(CCCCCN)N(I)I
InChIInChI=1S/C8H16I2N2O/c1-7(13)8(12(9)10)5-3-2-4-6-11/h8H,2-6,11H2,1H3
InChIKeyPSWKEOCIWKPKMT-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.04
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
3-(10-aminodecyl)pentane-2,4-dione
CID 71337648
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2,13-diaminotridecanoic acid
CID 141414897
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
5,9-diaminononan-2-one
CID 175346024
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-(diiodoamino)octan-2-one?
The IUPAC name of 8-amino-3-(diiodoamino)octan-2-one (CID 88698976) is 8-amino-3-(diiodoamino)octan-2-one.
What is the SMILES notation for 8-amino-3-(diiodoamino)octan-2-one?
The canonical SMILES for 8-amino-3-(diiodoamino)octan-2-one is CC(=O)C(CCCCCN)N(I)I.
What is the InChIKey of 8-amino-3-(diiodoamino)octan-2-one?
The InChIKey is PSWKEOCIWKPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16I2N2O/c1-7(13)8(12(9)10)5-3-2-4-6-11/h8H,2-6,11H2,1H3.
What are the key properties of 8-amino-3-(diiodoamino)octan-2-one?
8-amino-3-(diiodoamino)octan-2-one has a molecular weight of 410.04 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-(diiodoamino)octan-2-one is sourced from PubChem (CID 88698976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).