4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium

C27H48N2+2 — CID 59110828

IUPAC4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium
SMILESC=C(C)C[N+]1(CC(=C)C)CCC(CC2CC[N+](CC(=C)C)(CC(=C)C)CC2)CC1
InChIInChI=1S/C27H48N2/c1-22(2)18-28(19-23(3)4)13-9-26(10-14-28)17-27-11-15-29(16-12-27,20-24(5)6)21-25(7)8/h26-27H,1,3,5,7,9-21H2,2,4,6,8H3/q+2
InChIKeyNAYRFDBYNMKDCS-UHFFFAOYSA-N
MW400.70 g/mol
LogP6.13
Rot. Bonds10

About 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium

4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium (PubChem CID 59110828) has the molecular formula C27H48N2+2 and a molecular weight of 400.70 g/mol. Its IUPAC name is 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium.

Molecular Properties

Compound Name4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium
PubChem CID59110828
Molecular FormulaC27H48N2+2
Molecular Weight400.70 g/mol
Exact Mass400.38
IUPAC Name4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium
SMILESC=C(C)C[N+]1(CC(=C)C)CCC(CC2CC[N+](CC(=C)C)(CC(=C)C)CC2)CC1
InChIInChI=1S/C27H48N2/c1-22(2)18-28(19-23(3)4)13-9-26(10-14-28)17-27-11-15-29(16-12-27,20-24(5)6)21-25(7)8/h26-27H,1,3,5,7,9-21H2,2,4,6,8H3/q+2
InChIKeyNAYRFDBYNMKDCS-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium?
The IUPAC name of 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium (CID 59110828) is 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium.
What is the SMILES notation for 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium?
The canonical SMILES for 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium is C=C(C)C[N+]1(CC(=C)C)CCC(CC2CC[N+](CC(=C)C)(CC(=C)C)CC2)CC1.
What is the InChIKey of 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium?
The InChIKey is NAYRFDBYNMKDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2/c1-22(2)18-28(19-23(3)4)13-9-26(10-14-28)17-27-11-15-29(16-12-27,20-24(5)6)21-25(7)8/h26-27H,1,3,5,7,9-21H2,2,4,6,8H3/q+2.
What are the key properties of 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium?
4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium has a molecular weight of 400.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,1-bis(2-methylprop-2-enyl)piperidin-1-ium-4-yl]methyl]-1,1-bis(2-methylprop-2-enyl)piperidin-1-ium is sourced from PubChem (CID 59110828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).