7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide

C33H55BrN2O4 — CID 164623092

IUPAC7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide
SMILESCCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cc(OC)c(OC)c(OC)c3)CCCN21.[Br-]
InChIInChI=1S/C33H55N2O4.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-33(36)27(3)26(2)32-34(21-19-22-35(32)33)25-28-23-29(37-4)31(39-6)30(24-28)38-5;/h23-24,36H,7-22,25H2,1-6H3;1H/q+1;/p-1
InChIKeyVWERPEKPKOKGHJ-UHFFFAOYSA-M
MW623.72 g/mol
LogP4.46
Rot. Bonds18

About 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide

7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide (PubChem CID 164623092) has the molecular formula C33H55BrN2O4 and a molecular weight of 623.72 g/mol. Its IUPAC name is 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide.

Molecular Properties

Compound Name7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide
PubChem CID164623092
Molecular FormulaC33H55BrN2O4
Molecular Weight623.72 g/mol
Exact Mass622.33
IUPAC Name7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide
SMILESCCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cc(OC)c(OC)c(OC)c3)CCCN21.[Br-]
InChIInChI=1S/C33H55N2O4.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-33(36)27(3)26(2)32-34(21-19-22-35(32)33)25-28-23-29(37-4)31(39-6)30(24-28)38-5;/h23-24,36H,7-22,25H2,1-6H3;1H/q+1;/p-1
InChIKeyVWERPEKPKOKGHJ-UHFFFAOYSA-M
XLogP4.46
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide?
The IUPAC name of 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide (CID 164623092) is 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide.
What is the SMILES notation for 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide?
The canonical SMILES for 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide is CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3cc(OC)c(OC)c(OC)c3)CCCN21.[Br-].
What is the InChIKey of 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide?
The InChIKey is VWERPEKPKOKGHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H55N2O4.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-33(36)27(3)26(2)32-34(21-19-22-35(32)33)25-28-23-29(37-4)31(39-6)30(24-28)38-5;/h23-24,36H,7-22,25H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide?
7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide has a molecular weight of 623.72 g/mol, XLogP of 4.46, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-tetradecyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol bromide is sourced from PubChem (CID 164623092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).