4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol

C18H31BrN3O2+3 — CID 6980631

IUPAC4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol
SMILESOCC[NH+]1CC[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)CC1
InChIInChI=1S/C18H28BrN3O2/c19-16-1-2-18(24)15(13-16)14-21-5-3-17(4-6-21)22-9-7-20(8-10-22)11-12-23/h1-2,13,17,23-24H,3-12,14H2/p+3
InChIKeyZZBFQHZBZKUMCJ-UHFFFAOYSA-Q
MW401.37 g/mol
LogP-2.52
Rot. Bonds5

About 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol

4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol (PubChem CID 6980631) has the molecular formula C18H31BrN3O2+3 and a molecular weight of 401.37 g/mol. Its IUPAC name is 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol
PubChem CID6980631
Molecular FormulaC18H31BrN3O2+3
Molecular Weight401.37 g/mol
Exact Mass400.16
IUPAC Name4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol
SMILESOCC[NH+]1CC[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)CC1
InChIInChI=1S/C18H28BrN3O2/c19-16-1-2-18(24)15(13-16)14-21-5-3-17(4-6-21)22-9-7-20(8-10-22)11-12-23/h1-2,13,17,23-24H,3-12,14H2/p+3
InChIKeyZZBFQHZBZKUMCJ-UHFFFAOYSA-Q
XLogP-2.52
TPSA53.78 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol
CID 6980727
2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 4517289
2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol
CID 11899368
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6937910
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
6-bromo-1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 2480255
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 6944829

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol (CID 6980631) is 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol is OCC[NH+]1CC[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)CC1.
What is the InChIKey of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol?
The InChIKey is ZZBFQHZBZKUMCJ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H28BrN3O2/c19-16-1-2-18(24)15(13-16)14-21-5-3-17(4-6-21)22-9-7-20(8-10-22)11-12-23/h1-2,13,17,23-24H,3-12,14H2/p+3.
What are the key properties of 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol?
4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol has a molecular weight of 401.37 g/mol, XLogP of -2.52, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 6980631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).