1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride

C27H53ClN2O — CID 11532641

IUPAC1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIInChI=1S/C27H52N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(30)29-23-19-26(20-24-29)25-17-21-28-22-18-25;/h25-26,28H,2-24H2,1H3;1H
InChIKeyLWHTUDCCWJHTOM-UHFFFAOYSA-N
MW457.19 g/mol
LogP7.52
Rot. Bonds16

About 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride

1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride (PubChem CID 11532641) has the molecular formula C27H53ClN2O and a molecular weight of 457.19 g/mol. Its IUPAC name is 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride
PubChem CID11532641
Molecular FormulaC27H53ClN2O
Molecular Weight457.19 g/mol
Exact Mass456.38
IUPAC Name1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIInChI=1S/C27H52N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(30)29-23-19-26(20-24-29)25-17-21-28-22-18-25;/h25-26,28H,2-24H2,1H3;1H
InChIKeyLWHTUDCCWJHTOM-UHFFFAOYSA-N
XLogP7.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.19
LogP ≤ 57.52
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride?
The IUPAC name of 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride (CID 11532641) is 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride?
The canonical SMILES for 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride is CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl.
What is the InChIKey of 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride?
The InChIKey is LWHTUDCCWJHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(30)29-23-19-26(20-24-29)25-17-21-28-22-18-25;/h25-26,28H,2-24H2,1H3;1H.
What are the key properties of 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride?
1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride has a molecular weight of 457.19 g/mol, XLogP of 7.52, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-piperidin-4-ylpiperidin-1-yl)heptadecan-1-one;hydrochloride is sourced from PubChem (CID 11532641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).