6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

C51H53N9O12S3 — CID 167620266

About 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 167620266) has the molecular formula C51H53N9O12S3 and a molecular weight of 1080.24 g/mol. Its IUPAC name is 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
• PubChem CID: 167620266
• Molecular Formula: C51H53N9O12S3
• Molecular Weight: 1080.24 g/mol
• Exact Mass: 1079.30
• IUPAC Name: 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
• SMILES: Cc1ccc(S(=O)(=O)N(CCCC(=O)CCCCN=[N+]=[N-])C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(C(=O)CN4C(=O)c5cc(C)cc6c(N)c(S(=O)(=O)[O-])cc(c56)C4=O)CC3)c3ccccc23)cc1
• InChI: InChI=1S/C51H53N9O12S3/c1-33-17-19-36(20-18-33)74(68,69)60(23-9-12-35(61)11-7-8-21-54-55-53)51(65)47-37-13-3-5-15-42(37)58(43-16-6-4-14-38(43)47)22-10-28-73(66,67)57-26-24-56(25-27-57)45(62)32-59-49(63)40-30-34(2)29-39-46(40)41(50(59)64)31-44(48(39)52)75(70,71)72/h3-6,13-20,29-31H,7-12,21-28,32H2,1-2H3,(H2-,52,63,64,70,71,72)
• InChIKey: MIMDRMIQBPWICV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 302.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.24
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?

The IUPAC name of 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 167620266) is 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

What is the SMILES notation for 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?

The canonical SMILES for 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is Cc1ccc(S(=O)(=O)N(CCCC(=O)CCCCN=[N+]=[N-])C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(C(=O)CN4C(=O)c5cc(C)cc6c(N)c(S(=O)(=O)[O-])cc(c56)C4=O)CC3)c3ccccc23)cc1.

What is the InChIKey of 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?

The InChIKey is MIMDRMIQBPWICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N9O12S3/c1-33-17-19-36(20-18-33)74(68,69)60(23-9-12-35(61)11-7-8-21-54-55-53)51(65)47-37-13-3-5-15-42(37)58(43-16-6-4-14-38(43)47)22-10-28-73(66,67)57-26-24-56(25-27-57)45(62)32-59-49(63)40-30-34(2)29-39-46(40)41(50(59)64)31-44(48(39)52)75(70,71)72/h3-6,13-20,29-31H,7-12,21-28,32H2,1-2H3,(H2-,52,63,64,70,71,72).

What are the key properties of 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?

6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 1080.24 g/mol, XLogP of 5.36, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 167620266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).