5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium

C27H42N+ — CID 59471134

IUPAC5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC1=C(C(C)=C(C)/C(C)=C(\C)C(C)=C(C)C2=[N+](C)CCC2)CC(C(C)C)=C1C
InChIInChI=1S/C27H42N/c1-16(2)25-15-26(23(9)22(25)8)21(7)19(5)17(3)18(4)20(6)24(10)27-13-12-14-28(27)11/h16H,12-15H2,1-11H3/q+1/b18-17+,21-19?,24-20?
InChIKeyWRPWYFQYQDIHDX-DWFJASETSA-N
MW380.64 g/mol
LogP7.57
Rot. Bonds5

About 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium

5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 59471134) has the molecular formula C27H42N+ and a molecular weight of 380.64 g/mol. Its IUPAC name is 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID59471134
Molecular FormulaC27H42N+
Molecular Weight380.64 g/mol
Exact Mass380.33
IUPAC Name5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC1=C(C(C)=C(C)/C(C)=C(\C)C(C)=C(C)C2=[N+](C)CCC2)CC(C(C)C)=C1C
InChIInChI=1S/C27H42N/c1-16(2)25-15-26(23(9)22(25)8)21(7)19(5)17(3)18(4)20(6)24(10)27-13-12-14-28(27)11/h16H,12-15H2,1-11H3/q+1/b18-17+,21-19?,24-20?
InChIKeyWRPWYFQYQDIHDX-DWFJASETSA-N
XLogP7.57
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium (CID 59471134) is 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium is CC1=C(C(C)=C(C)/C(C)=C(\C)C(C)=C(C)C2=[N+](C)CCC2)CC(C(C)C)=C1C.
What is the InChIKey of 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is WRPWYFQYQDIHDX-DWFJASETSA-N. The full InChI is InChI=1S/C27H42N/c1-16(2)25-15-26(23(9)22(25)8)21(7)19(5)17(3)18(4)20(6)24(10)27-13-12-14-28(27)11/h16H,12-15H2,1-11H3/q+1/b18-17+,21-19?,24-20?.
What are the key properties of 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 380.64 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 59471134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).