(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol

C21H33N2O2+ — CID 92506280

IUPAC(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol
SMILESCCCc1n(CC)c2ccccc2[n+]1C[C@H](O)COC1CCCCC1
InChIInChI=1S/C21H33N2O2/c1-3-10-21-22(4-2)19-13-8-9-14-20(19)23(21)15-17(24)16-25-18-11-6-5-7-12-18/h8-9,13-14,17-18,24H,3-7,10-12,15-16H2,1-2H3/q+1/t17-/m0/s1
InChIKeyUJBTTXGLMQHAKF-KRWDZBQOSA-N
MW345.51 g/mol
LogP3.61
Rot. Bonds8

About (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol

(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol (PubChem CID 92506280) has the molecular formula C21H33N2O2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol
PubChem CID92506280
Molecular FormulaC21H33N2O2+
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Name(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol
SMILESCCCc1n(CC)c2ccccc2[n+]1C[C@H](O)COC1CCCCC1
InChIInChI=1S/C21H33N2O2/c1-3-10-21-22(4-2)19-13-8-9-14-20(19)23(21)15-17(24)16-25-18-11-6-5-7-12-18/h8-9,13-14,17-18,24H,3-7,10-12,15-16H2,1-2H3/q+1/t17-/m0/s1
InChIKeyUJBTTXGLMQHAKF-KRWDZBQOSA-N
XLogP3.61
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.61
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)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol (CID 92506280) is (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol is CCCc1n(CC)c2ccccc2[n+]1C[C@H](O)COC1CCCCC1.
What is the InChIKey of (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol?
The InChIKey is UJBTTXGLMQHAKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N2O2/c1-3-10-21-22(4-2)19-13-8-9-14-20(19)23(21)15-17(24)16-25-18-11-6-5-7-12-18/h8-9,13-14,17-18,24H,3-7,10-12,15-16H2,1-2H3/q+1/t17-/m0/s1.
What are the key properties of (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol?
(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol has a molecular weight of 345.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 92506280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).