3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride

C33H64ClN7 — CID 142779687

IUPAC3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride
SMILESCl.NCCC(C1CCCN(C2CCNCC2)C1)(C1CCCN(C2CCNCC2)C1)C1CCCN(C2CCNCC2)C1
InChIInChI=1S/C33H63N7.ClH/c34-14-13-33(27-4-1-21-38(24-27)30-7-15-35-16-8-30,28-5-2-22-39(25-28)31-9-17-36-18-10-31)29-6-3-23-40(26-29)32-11-19-37-20-12-32;/h27-32,35-37H,1-26,34H2;1H
InChIKeyVYBZEPBPXNFYPK-UHFFFAOYSA-N
MW594.38 g/mol
LogP3.14
Rot. Bonds8

About 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride

3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride (PubChem CID 142779687) has the molecular formula C33H64ClN7 and a molecular weight of 594.38 g/mol. Its IUPAC name is 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride
PubChem CID142779687
Molecular FormulaC33H64ClN7
Molecular Weight594.38 g/mol
Exact Mass593.49
IUPAC Name3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride
SMILESCl.NCCC(C1CCCN(C2CCNCC2)C1)(C1CCCN(C2CCNCC2)C1)C1CCCN(C2CCNCC2)C1
InChIInChI=1S/C33H63N7.ClH/c34-14-13-33(27-4-1-21-38(24-27)30-7-15-35-16-8-30,28-5-2-22-39(25-28)31-9-17-36-18-10-31)29-6-3-23-40(26-29)32-11-19-37-20-12-32;/h27-32,35-37H,1-26,34H2;1H
InChIKeyVYBZEPBPXNFYPK-UHFFFAOYSA-N
XLogP3.14
TPSA71.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.38
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine;N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)propane-1,3-diamine;1-butyl-2,2,6,6-tetramethylpiperidin-4-amine
CID 44148487
N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
CID 21997325
N,N',1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
CID 23218484
4-N,4-N,5,5-tetrakis(1-methylpiperidin-4-yl)pentane-1,4-diamine
CID 56992487
1-methyl-N-(1-methylpiperidin-4-yl)-N-[1,2,2-tris(1-methylpiperidin-4-yl)ethyl]piperidin-4-amine
CID 67680689
34,35,36,37,38-Pentazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriacontane
CID 71156380
N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine;N,N'-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexane-1,6-diamine
CID 88787024
2,2,3,4-Tetrakis(1-ethylpiperidin-4-yl)-3-[1-(2-methylpropyl)piperidin-4-yl]-5-piperidin-4-yl-5-(2-piperidin-1-ylethyl)-1-propan-2-ylpiperidine
CID 91801630
4-[3,5-Bis[2,6-di(piperidin-2-yl)piperidin-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)piperidine
CID 123884106
2-[2-[4,8,11-Tris(2-piperidin-2-ylethyl)cyclotetradecyl]ethyl]piperidine
CID 141085357
2',5-Dicyclohexylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[4,3-b][1,6]naphthyridine-10,9'-7,11-diaza-2-boratricyclo[8.4.0.03,8]tetradecane]
CID 141646706
2',5-Dicyclohexylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[4,3-b][1,6]naphthyridine-10,9'-7-aza-2-boratricyclo[8.4.0.03,8]tetradecane]
CID 141646707

Frequently Asked Questions

What is the IUPAC name of 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride?
The IUPAC name of 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride (CID 142779687) is 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride?
The canonical SMILES for 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride is Cl.NCCC(C1CCCN(C2CCNCC2)C1)(C1CCCN(C2CCNCC2)C1)C1CCCN(C2CCNCC2)C1.
What is the InChIKey of 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride?
The InChIKey is VYBZEPBPXNFYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N7.ClH/c34-14-13-33(27-4-1-21-38(24-27)30-7-15-35-16-8-30,28-5-2-22-39(25-28)31-9-17-36-18-10-31)29-6-3-23-40(26-29)32-11-19-37-20-12-32;/h27-32,35-37H,1-26,34H2;1H.
What are the key properties of 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride?
3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride has a molecular weight of 594.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 142779687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).