1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium

C20H41N3+2 — CID 123290821

IUPAC1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium
SMILESCC1=[N+](C(C)C)N(CC2(C)C(C)C(C)C(C)C2C)[N+]1(C)C(C)C
InChIInChI=1S/C20H41N3/c1-13(2)22-19(9)23(11,14(3)4)21(22)12-20(10)17(7)15(5)16(6)18(20)8/h13-18H,12H2,1-11H3/q+2
InChIKeyWJERMBVRIKBWCS-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.39
Rot. Bonds4

About 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium

1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium (PubChem CID 123290821) has the molecular formula C20H41N3+2 and a molecular weight of 323.57 g/mol. Its IUPAC name is 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium.

Molecular Properties

Compound Name1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium
PubChem CID123290821
Molecular FormulaC20H41N3+2
Molecular Weight323.57 g/mol
Exact Mass323.33
IUPAC Name1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium
SMILESCC1=[N+](C(C)C)N(CC2(C)C(C)C(C)C(C)C2C)[N+]1(C)C(C)C
InChIInChI=1S/C20H41N3/c1-13(2)22-19(9)23(11,14(3)4)21(22)12-20(10)17(7)15(5)16(6)18(20)8/h13-18H,12H2,1-11H3/q+2
InChIKeyWJERMBVRIKBWCS-UHFFFAOYSA-N
XLogP4.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium?
The IUPAC name of 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium (CID 123290821) is 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium.
What is the SMILES notation for 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium?
The canonical SMILES for 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium is CC1=[N+](C(C)C)N(CC2(C)C(C)C(C)C(C)C2C)[N+]1(C)C(C)C.
What is the InChIKey of 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium?
The InChIKey is WJERMBVRIKBWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3/c1-13(2)22-19(9)23(11,14(3)4)21(22)12-20(10)17(7)15(5)16(6)18(20)8/h13-18H,12H2,1-11H3/q+2.
What are the key properties of 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium?
1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium has a molecular weight of 323.57 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[(1,2,3,4,5-pentamethylcyclopentyl)methyl]-1,3-di(propan-2-yl)triazete-1,3-diium is sourced from PubChem (CID 123290821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).