ethane;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

C27H47N2+ — CID 90956594

IUPACethane;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
SMILESCC.CC.CN1C(=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2
InChIInChI=1S/C23H35N2.2C2H6/c1-24-20(15-18-11-7-3-5-9-13-22(18)24)17-21-16-19-12-8-4-6-10-14-23(19)25(21)2;2*1-2/h17H,3-16H2,1-2H3;2*1-2H3/q+1;;
InChIKeyKVCRLFFOMYHPPL-UHFFFAOYSA-N
MW399.69 g/mol
LogP7.96
Rot. Bonds1

About ethane;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

ethane;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 (PubChem CID 90956594) has the molecular formula C27H47N2+ and a molecular weight of 399.69 g/mol. Its IUPAC name is ethane;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.

Molecular Properties

Compound Nameethane;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
PubChem CID90956594
Molecular FormulaC27H47N2+
Molecular Weight399.69 g/mol
Exact Mass399.37
IUPAC Nameethane;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
SMILESCC.CC.CN1C(=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2
InChIInChI=1S/C23H35N2.2C2H6/c1-24-20(15-18-11-7-3-5-9-13-22(18)24)17-21-16-19-12-8-4-6-10-14-23(19)25(21)2;2*1-2/h17H,3-16H2,1-2H3;2*1-2H3/q+1;;
InChIKeyKVCRLFFOMYHPPL-UHFFFAOYSA-N
XLogP7.96
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 57.96
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;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?
The IUPAC name of ethane;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 90956594) is ethane;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.
What is the SMILES notation for ethane;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?
The canonical SMILES for ethane;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 is CC.CC.CN1C(=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2.
What is the InChIKey of ethane;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?
The InChIKey is KVCRLFFOMYHPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N2.2C2H6/c1-24-20(15-18-11-7-3-5-9-13-22(18)24)17-21-16-19-12-8-4-6-10-14-23(19)25(21)2;2*1-2/h17H,3-16H2,1-2H3;2*1-2H3/q+1;;.
What are the key properties of ethane;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?
ethane;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 has a molecular weight of 399.69 g/mol, XLogP of 7.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 is sourced from PubChem (CID 90956594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).