2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate

C39H46N4O7 — CID 164540428

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)OC[C@@H]4CC/C=C\CCO4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C39H46N4O7/c1-42(2)27-14-17-31-34(23-27)50-35-24-28(43(3)4)15-18-32(35)36(31)30-16-13-26(22-33(30)38(45)46)37(44)40-19-9-7-10-20-41-39(47)49-25-29-12-8-5-6-11-21-48-29/h5-6,13-18,22-24,29H,7-12,19-21,25H2,1-4H3,(H2-,40,41,44,45,46,47)/b6-5-/t29-/m0/s1
InChIKeyRFXHFVBXKFDHGG-ATPFBAARSA-N
MW682.82 g/mol
LogP4.42
Rot. Bonds12

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate (PubChem CID 164540428) has the molecular formula C39H46N4O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate
PubChem CID164540428
Molecular FormulaC39H46N4O7
Molecular Weight682.82 g/mol
Exact Mass682.34
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)OC[C@@H]4CC/C=C\CCO4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C39H46N4O7/c1-42(2)27-14-17-31-34(23-27)50-35-24-28(43(3)4)15-18-32(35)36(31)30-16-13-26(22-33(30)38(45)46)37(44)40-19-9-7-10-20-41-39(47)49-25-29-12-8-5-6-11-21-48-29/h5-6,13-18,22-24,29H,7-12,19-21,25H2,1-4H3,(H2-,40,41,44,45,46,47)/b6-5-/t29-/m0/s1
InChIKeyRFXHFVBXKFDHGG-ATPFBAARSA-N
XLogP4.42
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
CID 174193234
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
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2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180
[9-[5-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 138542483
5-[5-[[2-amino-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptanoyl]amino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177498845
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate (CID 164540428) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)OC[C@@H]4CC/C=C\CCO4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate?
The InChIKey is RFXHFVBXKFDHGG-ATPFBAARSA-N. The full InChI is InChI=1S/C39H46N4O7/c1-42(2)27-14-17-31-34(23-27)50-35-24-28(43(3)4)15-18-32(35)36(31)30-16-13-26(22-33(30)38(45)46)37(44)40-19-9-7-10-20-41-39(47)49-25-29-12-8-5-6-11-21-48-29/h5-6,13-18,22-24,29H,7-12,19-21,25H2,1-4H3,(H2-,40,41,44,45,46,47)/b6-5-/t29-/m0/s1.
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate has a molecular weight of 682.82 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate is sourced from PubChem (CID 164540428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).