2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate

C40H48N4O6 — CID 174193234

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CC4(O)CCC=CCCC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C40H48N4O6/c1-43(2)28-14-17-31-34(24-28)50-35-25-29(44(3)4)15-18-32(35)37(31)30-16-13-27(23-33(30)39(47)48)38(46)42-22-12-8-11-21-41-36(45)26-40(49)19-9-6-5-7-10-20-40/h5-6,13-18,23-25,49H,7-12,19-22,26H2,1-4H3,(H2-,41,42,45,46,47,48)
InChIKeyYZWKVSJNBRBHTJ-UHFFFAOYSA-N
MW680.85 g/mol
LogP4.32
Rot. Bonds12

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate (PubChem CID 174193234) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
PubChem CID174193234
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CC4(O)CCC=CCCC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C40H48N4O6/c1-43(2)28-14-17-31-34(24-28)50-35-25-29(44(3)4)15-18-32(35)37(31)30-16-13-27(23-33(30)39(47)48)38(46)42-22-12-8-11-21-41-36(45)26-40(49)19-9-6-5-7-10-20-40/h5-6,13-18,23-25,49H,7-12,19-22,26H2,1-4H3,(H2-,41,42,45,46,47,48)
InChIKeyYZWKVSJNBRBHTJ-UHFFFAOYSA-N
XLogP4.32
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.85
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate (CID 174193234) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CC4(O)CCC=CCCC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate?
The InChIKey is YZWKVSJNBRBHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-43(2)28-14-17-31-34(24-28)50-35-25-29(44(3)4)15-18-32(35)37(31)30-16-13-27(23-33(30)39(47)48)38(46)42-22-12-8-11-21-41-36(45)26-40(49)19-9-6-5-7-10-20-40/h5-6,13-18,23-25,49H,7-12,19-22,26H2,1-4H3,(H2-,41,42,45,46,47,48).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate has a molecular weight of 680.85 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate is sourced from PubChem (CID 174193234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).