1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride

C28H58Cl2N2 — CID 11691716

IUPAC1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1.Cl.Cl
InChIInChI=1S/C28H56N2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-25-20-28(21-26-30)27-18-23-29(2)24-19-27;;/h27-28H,3-26H2,1-2H3;2*1H
InChIKeyCTXHCJLPKWLODQ-UHFFFAOYSA-N
MW493.69 g/mol
LogP8.76
Rot. Bonds17

About 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride

1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride (PubChem CID 11691716) has the molecular formula C28H58Cl2N2 and a molecular weight of 493.69 g/mol. Its IUPAC name is 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride.

Molecular Properties

Compound Name1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride
PubChem CID11691716
Molecular FormulaC28H58Cl2N2
Molecular Weight493.69 g/mol
Exact Mass492.40
IUPAC Name1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1.Cl.Cl
InChIInChI=1S/C28H56N2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-25-20-28(21-26-30)27-18-23-29(2)24-19-27;;/h27-28H,3-26H2,1-2H3;2*1H
InChIKeyCTXHCJLPKWLODQ-UHFFFAOYSA-N
XLogP8.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride?
The IUPAC name of 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride (CID 11691716) is 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride.
What is the SMILES notation for 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride?
The canonical SMILES for 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride is CCCCCCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1.Cl.Cl.
What is the InChIKey of 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride?
The InChIKey is CTXHCJLPKWLODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-25-20-28(21-26-30)27-18-23-29(2)24-19-27;;/h27-28H,3-26H2,1-2H3;2*1H.
What are the key properties of 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride?
1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride has a molecular weight of 493.69 g/mol, XLogP of 8.76, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-4-(1-methylpiperidin-4-yl)piperidine;dihydrochloride is sourced from PubChem (CID 11691716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).