1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine

C24H39N2S+ — CID 59887620

IUPAC1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine
SMILESCSC(C(C)=C(C)C(C)=C1CCCN1C)=C(C)C(C)=C(C)C1=[N+](C)CCC1
InChIInChI=1S/C24H39N2S/c1-16(18(3)22-12-10-14-25(22)7)20(5)24(27-9)21(6)17(2)19(4)23-13-11-15-26(23)8/h10-15H2,1-9H3/q+1
InChIKeyJGVGDRPPLUZVBH-UHFFFAOYSA-N
MW387.66 g/mol
LogP6.17
Rot. Bonds5

About 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine

1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine (PubChem CID 59887620) has the molecular formula C24H39N2S+ and a molecular weight of 387.66 g/mol. Its IUPAC name is 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine.

Molecular Properties

Compound Name1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine
PubChem CID59887620
Molecular FormulaC24H39N2S+
Molecular Weight387.66 g/mol
Exact Mass387.28
IUPAC Name1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine
SMILESCSC(C(C)=C(C)C(C)=C1CCCN1C)=C(C)C(C)=C(C)C1=[N+](C)CCC1
InChIInChI=1S/C24H39N2S/c1-16(18(3)22-12-10-14-25(22)7)20(5)24(27-9)21(6)17(2)19(4)23-13-11-15-26(23)8/h10-15H2,1-9H3/q+1
InChIKeyJGVGDRPPLUZVBH-UHFFFAOYSA-N
XLogP6.17
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(5E)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
CID 60068739
(2Z)-1-methyl-2-[(3Z,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
CID 158803013
methane;(2Z)-1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
CID 159972928
(2E)-2-[(E)-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-methylpent-3-en-2-ylidene]-1-methylpyrrolidine;ethane;methane;yttrium
CID 161375571
1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
CID 159427217
(2Z)-1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
CID 159972929
(2E)-2-[(E)-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-methylpent-3-en-2-ylidene]-1-methylpyrrolidine
CID 161375572

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine?
The IUPAC name of 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine (CID 59887620) is 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine.
What is the SMILES notation for 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine?
The canonical SMILES for 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine is CSC(C(C)=C(C)C(C)=C1CCCN1C)=C(C)C(C)=C(C)C1=[N+](C)CCC1.
What is the InChIKey of 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine?
The InChIKey is JGVGDRPPLUZVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N2S/c1-16(18(3)22-12-10-14-25(22)7)20(5)24(27-9)21(6)17(2)19(4)23-13-11-15-26(23)8/h10-15H2,1-9H3/q+1.
What are the key properties of 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine?
1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine has a molecular weight of 387.66 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3,4,6,7-tetramethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-5-methylsulfanylnona-3,5,7-trien-2-ylidene]pyrrolidine is sourced from PubChem (CID 59887620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).