N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine

C19H40N4 — CID 58861185

IUPACN'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine
SMILES[3H]C1([3H])CC(N(CC)CN(C)C2CC([3H])([3H])N(C)C(C)(C)C2)CC([3H])(C)N1C
InChIInChI=1S/C19H40N4/c1-8-23(17-9-11-20(5)16(2)13-17)15-21(6)18-10-12-22(7)19(3,4)14-18/h16-18H,8-15H2,1-7H3/i11T2,12T2,16T
InChIKeySKMVETVAJLUYSH-UKGHWYKQSA-N
MW334.60 g/mol
LogP2.55
Rot. Bonds5

About N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine

N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine (PubChem CID 58861185) has the molecular formula C19H40N4 and a molecular weight of 334.60 g/mol. Its IUPAC name is N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine.

Molecular Properties

Compound NameN'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine
PubChem CID58861185
Molecular FormulaC19H40N4
Molecular Weight334.60 g/mol
Exact Mass334.37
IUPAC NameN'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine
SMILES[3H]C1([3H])CC(N(CC)CN(C)C2CC([3H])([3H])N(C)C(C)(C)C2)CC([3H])(C)N1C
InChIInChI=1S/C19H40N4/c1-8-23(17-9-11-20(5)16(2)13-17)15-21(6)18-10-12-22(7)19(3,4)14-18/h16-18H,8-15H2,1-7H3/i11T2,12T2,16T
InChIKeySKMVETVAJLUYSH-UKGHWYKQSA-N
XLogP2.55
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine?
The IUPAC name of N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine (CID 58861185) is N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine.
What is the SMILES notation for N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine?
The canonical SMILES for N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine is [3H]C1([3H])CC(N(CC)CN(C)C2CC([3H])([3H])N(C)C(C)(C)C2)CC([3H])(C)N1C.
What is the InChIKey of N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine?
The InChIKey is SKMVETVAJLUYSH-UKGHWYKQSA-N. The full InChI is InChI=1S/C19H40N4/c1-8-23(17-9-11-20(5)16(2)13-17)15-21(6)18-10-12-22(7)19(3,4)14-18/h16-18H,8-15H2,1-7H3/i11T2,12T2,16T.
What are the key properties of N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine?
N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine has a molecular weight of 334.60 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2-dimethyl-2,6,6-tritritiopiperidin-4-yl)-N'-ethyl-N-methyl-N-(1,2,2-trimethyl-6,6-ditritiopiperidin-4-yl)methanediamine is sourced from PubChem (CID 58861185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).