ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole

C29H49N2+ — CID 90768238

IUPACethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
SMILESCC.CC.CN1C(=CC=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2
InChIInChI=1S/C25H37N2.2C2H6/c1-26-22(18-20-12-7-3-5-9-16-24(20)26)14-11-15-23-19-21-13-8-4-6-10-17-25(21)27(23)2;2*1-2/h11,14-15H,3-10,12-13,16-19H2,1-2H3;2*1-2H3/q+1;;
InChIKeyDCMMZKKWFLHFNS-UHFFFAOYSA-N
MW425.73 g/mol
LogP8.52
Rot. Bonds2

About ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole

ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole (PubChem CID 90768238) has the molecular formula C29H49N2+ and a molecular weight of 425.73 g/mol. Its IUPAC name is ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole.

Molecular Properties

Compound Nameethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
PubChem CID90768238
Molecular FormulaC29H49N2+
Molecular Weight425.73 g/mol
Exact Mass425.39
IUPAC Nameethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
SMILESCC.CC.CN1C(=CC=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2
InChIInChI=1S/C25H37N2.2C2H6/c1-26-22(18-20-12-7-3-5-9-16-24(20)26)14-11-15-23-19-21-13-8-4-6-10-17-25(21)27(23)2;2*1-2/h11,14-15H,3-10,12-13,16-19H2,1-2H3;2*1-2H3/q+1;;
InChIKeyDCMMZKKWFLHFNS-UHFFFAOYSA-N
XLogP8.52
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.73
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole with MolForge

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Related Compounds

ethane;(2E)-2-[2-[2-ethyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine
CID 53673090
ethane;(2E)-1-ethyl-2-[2-[3-[(E)-2-(1-ethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 53721778
18-methyl-19-[(E,4Z)-4-(18-methyl-18-azabicyclo[15.3.0]icos-1(17)-en-19-ylidene)but-1-enyl]-18-azoniabicyclo[15.3.0]icosa-1(17),18-diene
CID 53802811
ethane;(2E)-1-ethyl-2-[2-[2-ethyl-3-[(E)-2-(1-ethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54331320
ethane;(2E)-1-methyl-2-[2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54474464
[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
CID 59189222
[4-[1-[3-[1-[4-(Dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
CID 59189325
[4-[1-[3-[1-[4-(Dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclopenten-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
CID 59189357
1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
CID 59872864
1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
CID 59872873
(2E)-1-methyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 59933547
2,4,5-Tributylcyclopenta[b]pyrrole
CID 90701109

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?
The IUPAC name of ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole (CID 90768238) is ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole.
What is the SMILES notation for ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?
The canonical SMILES for ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole is CC.CC.CN1C(=CC=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2.
What is the InChIKey of ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?
The InChIKey is DCMMZKKWFLHFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2.2C2H6/c1-26-22(18-20-12-7-3-5-9-16-24(20)26)14-11-15-23-19-21-13-8-4-6-10-17-25(21)27(23)2;2*1-2/h11,14-15H,3-10,12-13,16-19H2,1-2H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?
ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole has a molecular weight of 425.73 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole is sourced from PubChem (CID 90768238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).