1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

C20H29IN2O2 — CID 2885073

IUPAC1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1cc2c(cc1C)[n+](C)cn2CC(O)COCC1CC=CCC1.[I-]
InChIInChI=1S/C20H29N2O2.HI/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17;/h4-5,9-10,14,17-18,23H,6-8,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyXQFPNGHKCLMWQI-UHFFFAOYSA-M
MW456.37 g/mol
LogP-0.18
Rot. Bonds6

About 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 2885073) has the molecular formula C20H29IN2O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
PubChem CID2885073
Molecular FormulaC20H29IN2O2
Molecular Weight456.37 g/mol
Exact Mass456.13
IUPAC Name1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1cc2c(cc1C)[n+](C)cn2CC(O)COCC1CC=CCC1.[I-]
InChIInChI=1S/C20H29N2O2.HI/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17;/h4-5,9-10,14,17-18,23H,6-8,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyXQFPNGHKCLMWQI-UHFFFAOYSA-M
XLogP-0.18
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 2885073) is 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCC1CC=CCC1.[I-].
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The InChIKey is XQFPNGHKCLMWQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N2O2.HI/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17;/h4-5,9-10,14,17-18,23H,6-8,11-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 456.37 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is sourced from PubChem (CID 2885073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).