2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium

C19H38N3+3 — CID 3057595

IUPAC2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium
SMILESC[N+]1(C)CC[N+](C)(CCC[N+]2(C)CC3CC=CCC3C2)CC1
InChIInChI=1S/C19H38N3/c1-20(2)12-14-21(3,15-13-20)10-7-11-22(4)16-18-8-5-6-9-19(18)17-22/h5-6,18-19H,7-17H2,1-4H3/q+3
InChIKeyHQBORUXHHOTBEM-UHFFFAOYSA-N
MW308.53 g/mol
LogP1.96
Rot. Bonds4

About 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium

2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium (PubChem CID 3057595) has the molecular formula C19H38N3+3 and a molecular weight of 308.53 g/mol. Its IUPAC name is 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium.

Molecular Properties

Compound Name2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium
PubChem CID3057595
Molecular FormulaC19H38N3+3
Molecular Weight308.53 g/mol
Exact Mass308.30
IUPAC Name2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium
SMILESC[N+]1(C)CC[N+](C)(CCC[N+]2(C)CC3CC=CCC3C2)CC1
InChIInChI=1S/C19H38N3/c1-20(2)12-14-21(3,15-13-20)10-7-11-22(4)16-18-8-5-6-9-19(18)17-22/h5-6,18-19H,7-17H2,1-4H3/q+3
InChIKeyHQBORUXHHOTBEM-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.53
LogP ≤ 51.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium?
The IUPAC name of 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium (CID 3057595) is 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium.
What is the SMILES notation for 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium?
The canonical SMILES for 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium is C[N+]1(C)CC[N+](C)(CCC[N+]2(C)CC3CC=CCC3C2)CC1.
What is the InChIKey of 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium?
The InChIKey is HQBORUXHHOTBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N3/c1-20(2)12-14-21(3,15-13-20)10-7-11-22(4)16-18-8-5-6-9-19(18)17-22/h5-6,18-19H,7-17H2,1-4H3/q+3.
What are the key properties of 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium?
2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium has a molecular weight of 308.53 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium is sourced from PubChem (CID 3057595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).