[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

C18H28N4O2+2 — CID 6931777

IUPAC[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1
InChIInChI=1S/C18H26N4O2/c1-19-7-11-21(12-8-19)17(23)15-3-5-16(6-4-15)18(24)22-13-9-20(2)10-14-22/h3-6H,7-14H2,1-2H3/p+2
InChIKeyMYSZJGUDTIJZJO-UHFFFAOYSA-P
MW332.45 g/mol
LogP-2.37
Rot. Bonds2

About [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 6931777) has the molecular formula C18H28N4O2+2 and a molecular weight of 332.45 g/mol. Its IUPAC name is [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID6931777
Molecular FormulaC18H28N4O2+2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1
InChIInChI=1S/C18H26N4O2/c1-19-7-11-21(12-8-19)17(23)15-3-5-16(6-4-15)18(24)22-13-9-20(2)10-14-22/h3-6H,7-14H2,1-2H3/p+2
InChIKeyMYSZJGUDTIJZJO-UHFFFAOYSA-P
XLogP-2.37
TPSA49.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
N-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methanesulfonamide
CID 7029961
(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate
CID 28760356
(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7242278
1-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7446641
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6943179
4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641566
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 6931777) is [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1.
What is the InChIKey of [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is MYSZJGUDTIJZJO-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H26N4O2/c1-19-7-11-21(12-8-19)17(23)15-3-5-16(6-4-15)18(24)22-13-9-20(2)10-14-22/h3-6H,7-14H2,1-2H3/p+2.
What are the key properties of [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 332.45 g/mol, XLogP of -2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 6931777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).