1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride

C21H46Cl2N2 — CID 174830879

IUPAC1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride
SMILESCCCCCC1(CCCCC)NCCN(C)C1(C)CCCCC.Cl.Cl
InChIInChI=1S/C21H44N2.2ClH/c1-6-9-12-15-20(4)21(16-13-10-7-2,17-14-11-8-3)22-18-19-23(20)5;;/h22H,6-19H2,1-5H3;2*1H
InChIKeySELVJJCQAHJZGG-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.60
Rot. Bonds12

About 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride

1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride (PubChem CID 174830879) has the molecular formula C21H46Cl2N2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride
PubChem CID174830879
Molecular FormulaC21H46Cl2N2
Molecular Weight397.52 g/mol
Exact Mass396.30
IUPAC Name1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride
SMILESCCCCCC1(CCCCC)NCCN(C)C1(C)CCCCC.Cl.Cl
InChIInChI=1S/C21H44N2.2ClH/c1-6-9-12-15-20(4)21(16-13-10-7-2,17-14-11-8-3)22-18-19-23(20)5;;/h22H,6-19H2,1-5H3;2*1H
InChIKeySELVJJCQAHJZGG-UHFFFAOYSA-N
XLogP6.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-2,3,3-tripentylpiperazine
CID 174830880
2-hexyl-1,2-dimethylpiperazine
CID 145382864
3,3-dimethyl-1-pentylpiperazin-2-one
CID 63600378
1-hexyl-1,2,2-trimethylcyclopropane
CID 123520586
3-cyclopropyl-3-methyl-1-octylpiperazine
CID 64833492
1-methyl-1-pentylcyclopropane
CID 524644
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
(2-heptadecylimidazolidin-2-yl)methanol
CID 141387929
hexane;methylsulfanylmethane
CID 161474362
2,2,3,3-tetrabutylaziridine
CID 87703412
2-dodecyl-2-propan-2-ylpyrrolidine
CID 66468316
1-methylimidazolidine-2,2-dithiol
CID 12504478

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride?
The IUPAC name of 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride (CID 174830879) is 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride.
What is the SMILES notation for 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride?
The canonical SMILES for 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride is CCCCCC1(CCCCC)NCCN(C)C1(C)CCCCC.Cl.Cl.
What is the InChIKey of 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride?
The InChIKey is SELVJJCQAHJZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2.2ClH/c1-6-9-12-15-20(4)21(16-13-10-7-2,17-14-11-8-3)22-18-19-23(20)5;;/h22H,6-19H2,1-5H3;2*1H.
What are the key properties of 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride?
1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride has a molecular weight of 397.52 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-2,3,3-tripentylpiperazine;dihydrochloride is sourced from PubChem (CID 174830879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).