CID 11113211

C25H29FeN5+2 — CID 11113211

IUPAC—
SMILESCCCCCCCCn1c(C#C[C]2[CH][CH][CH][CH]2)nc2c(N)ncnc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H24N5.C5H5.Fe/c1-2-3-4-5-6-9-14-25-17(13-12-16-10-7-8-11-16)24-18-19(21)22-15-23-20(18)25;1-2-4-5-3-1;/h7-8,10-11,15H,2-6,9,14H2,1H3,(H2,21,22,23);1-5H;/q;;+2
InChIKeyOWBGKZUPYNRCBL-UHFFFAOYSA-N
MW455.39 g/mol
LogP4.54
Rot. Bonds7

About CID 11113211

CID 11113211 (PubChem CID 11113211) has the molecular formula C25H29FeN5+2 and a molecular weight of 455.39 g/mol.

Molecular Properties

Compound NameCID 11113211
PubChem CID11113211
Molecular FormulaC25H29FeN5+2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC Name—
SMILESCCCCCCCCn1c(C#C[C]2[CH][CH][CH][CH]2)nc2c(N)ncnc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H24N5.C5H5.Fe/c1-2-3-4-5-6-9-14-25-17(13-12-16-10-7-8-11-16)24-18-19(21)22-15-23-20(18)25;1-2-4-5-3-1;/h7-8,10-11,15H,2-6,9,14H2,1H3,(H2,21,22,23);1-5H;/q;;+2
InChIKeyOWBGKZUPYNRCBL-UHFFFAOYSA-N
XLogP4.54
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-9-butylpurin-6-amine
CID 11608719
8-bromo-9-propylpurin-6-amine
CID 11849871
9-nonylpurin-6-amine
CID 3816519
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
6-methoxy-9-octylpurin-8-amine
CID 115569133
8-bromo-9-pent-3-ynylpurin-6-amine
CID 143496322
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
(2R,3R,4S,5R)-2-(6-amino-8-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15119234
9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
CID 69338547
8-methoxy-9-(5-piperidin-1-ylpentyl)purin-6-amine
CID 91285974

Frequently Asked Questions

What is the IUPAC name of CID 11113211?
The IUPAC name of CID 11113211 (CID 11113211) is not available.
What is the SMILES notation for CID 11113211?
The canonical SMILES for CID 11113211 is CCCCCCCCn1c(C#C[C]2[CH][CH][CH][CH]2)nc2c(N)ncnc21.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11113211?
The InChIKey is OWBGKZUPYNRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5.C5H5.Fe/c1-2-3-4-5-6-9-14-25-17(13-12-16-10-7-8-11-16)24-18-19(21)22-15-23-20(18)25;1-2-4-5-3-1;/h7-8,10-11,15H,2-6,9,14H2,1H3,(H2,21,22,23);1-5H;/q;;+2.
What are the key properties of CID 11113211?
CID 11113211 has a molecular weight of 455.39 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11113211 is sourced from PubChem (CID 11113211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).