(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

C24H33ClN3O+ — CID 56668487

IUPAC(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCCCCCC1
InChIInChI=1S/C24H33ClN3O/c25-21-15-13-20(14-16-21)24(29)19-27-18-10-17-26-23(27)28(24)22-11-8-6-4-2-1-3-5-7-9-12-22/h10,13-18,22,29H,1-9,11-12,19H2/q+1/t24-/m1/s1
InChIKeySBXHYWZGFGSHOG-XMMPIXPASA-N
MW415.00 g/mol
LogP5.36
Rot. Bonds2

About (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 56668487) has the molecular formula C24H33ClN3O+ and a molecular weight of 415.00 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID56668487
Molecular FormulaC24H33ClN3O+
Molecular Weight415.00 g/mol
Exact Mass414.23
IUPAC Name(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCCCCCC1
InChIInChI=1S/C24H33ClN3O/c25-21-15-13-20(14-16-21)24(29)19-27-18-10-17-26-23(27)28(24)22-11-8-6-4-2-1-3-5-7-9-12-22/h10,13-18,22,29H,1-9,11-12,19H2/q+1/t24-/m1/s1
InChIKeySBXHYWZGFGSHOG-XMMPIXPASA-N
XLogP5.36
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 56668487) is (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCCCCCC1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is SBXHYWZGFGSHOG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H33ClN3O/c25-21-15-13-20(14-16-21)24(29)19-27-18-10-17-26-23(27)28(24)22-11-8-6-4-2-1-3-5-7-9-12-22/h10,13-18,22,29H,1-9,11-12,19H2/q+1/t24-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 415.00 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 56668487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).