4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium

C17H30N3O+3 — CID 7436889

IUPAC4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
SMILESc1ccc(C[NH+]2CC[NH+](CC[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-2-4-17(5-3-1)16-20-10-8-18(9-11-20)6-7-19-12-14-21-15-13-19/h1-5H,6-16H2/p+3
InChIKeyCHQFISWZZSUTGI-UHFFFAOYSA-Q
MW292.45 g/mol
LogP-3.11
Rot. Bonds5

About 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium

4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium (PubChem CID 7436889) has the molecular formula C17H30N3O+3 and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
PubChem CID7436889
Molecular FormulaC17H30N3O+3
Molecular Weight292.45 g/mol
Exact Mass292.24
IUPAC Name4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
SMILESc1ccc(C[NH+]2CC[NH+](CC[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-2-4-17(5-3-1)16-20-10-8-18(9-11-20)6-7-19-12-14-21-15-13-19/h1-5H,6-16H2/p+3
InChIKeyCHQFISWZZSUTGI-UHFFFAOYSA-Q
XLogP-3.11
TPSA22.55 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 5-3.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

7-benzyl-16-methyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane
CID 7064770
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
4-(morpholin-4-ium-4-ylmethyl)phenol
CID 6943124
N-benzyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7460088
4-[(3-phenylmethoxyphenyl)methyl]morpholin-4-ium
CID 7315778
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
4-[2-(4-benzylphenoxy)ethyl]morpholin-4-ium
CID 7380149
4-[2-(2-phenylmethoxyphenoxy)ethyl]morpholin-4-ium
CID 7379859
N-benzyl-3-morpholin-4-ium-4-ylpropanamide
CID 2219773
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
13-[(4-methoxyphenyl)methyl]-1,4,7,10-tetraoxa-13-azoniacyclopentadecane
CID 7065404

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium (CID 7436889) is 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium is c1ccc(C[NH+]2CC[NH+](CC[NH+]3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium?
The InChIKey is CHQFISWZZSUTGI-UHFFFAOYSA-Q. The full InChI is InChI=1S/C17H27N3O/c1-2-4-17(5-3-1)16-20-10-8-18(9-11-20)6-7-19-12-14-21-15-13-19/h1-5H,6-16H2/p+3.
What are the key properties of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium?
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium has a molecular weight of 292.45 g/mol, XLogP of -3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium is sourced from PubChem (CID 7436889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).