CID 172949662

C23H32IN4O3- — CID 172949662

IUPAC—
SMILESCc1nn(C)c(N2CCC[I-]CC2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H32IN4O3/c1-17-20(21(27(5)26-17)28-13-6-11-24-12-14-28)15-25-30-16-18-7-9-19(10-8-18)22(29)31-23(2,3)4/h7-10,15H,6,11-14,16H2,1-5H3/q-1/b25-15+
InChIKeyVUNAQUMRLVIYPW-MFKUBSTISA-N
MW539.44 g/mol
LogP0.53
Rot. Bonds6

About CID 172949662

CID 172949662 (PubChem CID 172949662) has the molecular formula C23H32IN4O3- and a molecular weight of 539.44 g/mol.

Molecular Properties

Compound NameCID 172949662
PubChem CID172949662
Molecular FormulaC23H32IN4O3-
Molecular Weight539.44 g/mol
Exact Mass539.15
IUPAC Name—
SMILESCc1nn(C)c(N2CCC[I-]CC2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H32IN4O3/c1-17-20(21(27(5)26-17)28-13-6-11-24-12-14-28)15-25-30-16-18-7-9-19(10-8-18)22(29)31-23(2,3)4/h7-10,15H,6,11-14,16H2,1-5H3/q-1/b25-15+
InChIKeyVUNAQUMRLVIYPW-MFKUBSTISA-N
XLogP0.53
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172949662?
The IUPAC name of CID 172949662 (CID 172949662) is not available.
What is the SMILES notation for CID 172949662?
The canonical SMILES for CID 172949662 is Cc1nn(C)c(N2CCC[I-]CC2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of CID 172949662?
The InChIKey is VUNAQUMRLVIYPW-MFKUBSTISA-N. The full InChI is InChI=1S/C23H32IN4O3/c1-17-20(21(27(5)26-17)28-13-6-11-24-12-14-28)15-25-30-16-18-7-9-19(10-8-18)22(29)31-23(2,3)4/h7-10,15H,6,11-14,16H2,1-5H3/q-1/b25-15+.
What are the key properties of CID 172949662?
CID 172949662 has a molecular weight of 539.44 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172949662 is sourced from PubChem (CID 172949662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).