2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride

C26H40Cl2N6O3 — CID 18172719

IUPAC2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride
SMILESCN1CC[N+](C)(CC(=O)Nc2ccc3cccc(NC(=O)C[N+]4(C)CCN(C)CC4)c3c2O)CC1.[Cl-].[Cl-]
InChIInChI=1S/C26H38N6O3.2ClH/c1-29-10-14-31(3,15-11-29)18-23(33)27-21-7-5-6-20-8-9-22(26(35)25(20)21)28-24(34)19-32(4)16-12-30(2)13-17-32;;/h5-9H,10-19H2,1-4H3,(H-2,27,28,33,34,35);2*1H
InChIKeyDRZNEZWINXBWPB-UHFFFAOYSA-N
MW555.55 g/mol
LogP-4.79
Rot. Bonds6

About 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride

2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride (PubChem CID 18172719) has the molecular formula C26H40Cl2N6O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride.

Molecular Properties

Compound Name2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride
PubChem CID18172719
Molecular FormulaC26H40Cl2N6O3
Molecular Weight555.55 g/mol
Exact Mass554.25
IUPAC Name2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride
SMILESCN1CC[N+](C)(CC(=O)Nc2ccc3cccc(NC(=O)C[N+]4(C)CCN(C)CC4)c3c2O)CC1.[Cl-].[Cl-]
InChIInChI=1S/C26H38N6O3.2ClH/c1-29-10-14-31(3,15-11-29)18-23(33)27-21-7-5-6-20-8-9-22(26(35)25(20)21)28-24(34)19-32(4)16-12-30(2)13-17-32;;/h5-9H,10-19H2,1-4H3,(H-2,27,28,33,34,35);2*1H
InChIKeyDRZNEZWINXBWPB-UHFFFAOYSA-N
XLogP-4.79
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 5-4.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride?
The IUPAC name of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride (CID 18172719) is 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride.
What is the SMILES notation for 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride?
The canonical SMILES for 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride is CN1CC[N+](C)(CC(=O)Nc2ccc3cccc(NC(=O)C[N+]4(C)CCN(C)CC4)c3c2O)CC1.[Cl-].[Cl-].
What is the InChIKey of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride?
The InChIKey is DRZNEZWINXBWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3.2ClH/c1-29-10-14-31(3,15-11-29)18-23(33)27-21-7-5-6-20-8-9-22(26(35)25(20)21)28-24(34)19-32(4)16-12-30(2)13-17-32;;/h5-9H,10-19H2,1-4H3,(H-2,27,28,33,34,35);2*1H.
What are the key properties of 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride?
2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride has a molecular weight of 555.55 g/mol, XLogP of -4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpiperazin-1-ium-1-yl)-N-[8-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]-1-hydroxynaphthalen-2-yl]acetamide dichloride is sourced from PubChem (CID 18172719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).