CID 157137100

C22H41ClI5KN8O3-2 — CID 157137100

IUPAC—
SMILESC.C.CCO.CCO.Cc1nc(C)n2ccnc(Cl)c12.Cc1nc(C)n2ccnc(N)c12.N[I-]I.O[I-]I.[I-].[K+]
InChIInChI=1S/C8H8ClN3.C8H10N4.2C2H6O.2CH4.H2I2N.HI2O.HI.K/c2*1-5-7-8(9)10-3-4-12(7)6(2)11-5;2*1-2-3;;;2*1-2-3;;/h3-4H,1-2H3;3-4H,1-2H3,(H2,9,10);2*3H,2H2,1H3;2*1H4;3H2;3H;1H;/q;;;;;;2*-1;;+1/p-1
InChIKeyRTAMNCSROAIZHE-UHFFFAOYSA-M
MW1174.69 g/mol
LogP-7.16
Rot. Bonds

About CID 157137100

CID 157137100 (PubChem CID 157137100) has the molecular formula C22H41ClI5KN8O3-2 and a molecular weight of 1174.69 g/mol.

Molecular Properties

Compound NameCID 157137100
PubChem CID157137100
Molecular FormulaC22H41ClI5KN8O3-2
Molecular Weight1174.69 g/mol
Exact Mass1173.79
IUPAC Name—
SMILESC.C.CCO.CCO.Cc1nc(C)n2ccnc(Cl)c12.Cc1nc(C)n2ccnc(N)c12.N[I-]I.O[I-]I.[I-].[K+]
InChIInChI=1S/C8H8ClN3.C8H10N4.2C2H6O.2CH4.H2I2N.HI2O.HI.K/c2*1-5-7-8(9)10-3-4-12(7)6(2)11-5;2*1-2-3;;;2*1-2-3;;/h3-4H,1-2H3;3-4H,1-2H3,(H2,9,10);2*3H,2H2,1H3;2*1H4;3H2;3H;1H;/q;;;;;;2*-1;;+1/p-1
InChIKeyRTAMNCSROAIZHE-UHFFFAOYSA-M
XLogP-7.16
TPSA173.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.69
LogP ≤ 5-7.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157137100?
The IUPAC name of CID 157137100 (CID 157137100) is not available.
What is the SMILES notation for CID 157137100?
The canonical SMILES for CID 157137100 is C.C.CCO.CCO.Cc1nc(C)n2ccnc(Cl)c12.Cc1nc(C)n2ccnc(N)c12.N[I-]I.O[I-]I.[I-].[K+].
What is the InChIKey of CID 157137100?
The InChIKey is RTAMNCSROAIZHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8ClN3.C8H10N4.2C2H6O.2CH4.H2I2N.HI2O.HI.K/c2*1-5-7-8(9)10-3-4-12(7)6(2)11-5;2*1-2-3;;;2*1-2-3;;/h3-4H,1-2H3;3-4H,1-2H3,(H2,9,10);2*3H,2H2,1H3;2*1H4;3H2;3H;1H;/q;;;;;;2*-1;;+1/p-1.
What are the key properties of CID 157137100?
CID 157137100 has a molecular weight of 1174.69 g/mol, XLogP of -7.16, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157137100 is sourced from PubChem (CID 157137100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).