[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C39H49N4O6S+ — CID 18714472

IUPAC[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCCCN1C(=O)C(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)C(=O)N(CCCC)S1(=O)=O
InChIInChI=1S/C39H49N4O6S/c1-7-13-23-42-38(45)36(39(46)43(24-14-8-2)50(42,47)48)37(44)30-18-16-15-17-29(30)35-31-21-19-27(40(9-3)10-4)25-33(31)49-34-26-28(20-22-32(34)35)41(11-5)12-6/h15-22,25-26,36H,7-14,23-24H2,1-6H3/q+1
InChIKeyYZLRKWKROKDZOF-UHFFFAOYSA-N
MW701.91 g/mol
LogP6.18
Rot. Bonds14

About [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 18714472) has the molecular formula C39H49N4O6S+ and a molecular weight of 701.91 g/mol. Its IUPAC name is [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID18714472
Molecular FormulaC39H49N4O6S+
Molecular Weight701.91 g/mol
Exact Mass701.34
IUPAC Name[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCCCN1C(=O)C(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)C(=O)N(CCCC)S1(=O)=O
InChIInChI=1S/C39H49N4O6S/c1-7-13-23-42-38(45)36(39(46)43(24-14-8-2)50(42,47)48)37(44)30-18-16-15-17-29(30)35-31-21-19-27(40(9-3)10-4)25-33(31)49-34-26-28(20-22-32(34)35)41(11-5)12-6/h15-22,25-26,36H,7-14,23-24H2,1-6H3/q+1
InChIKeyYZLRKWKROKDZOF-UHFFFAOYSA-N
XLogP6.18
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 18714472) is [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCCCN1C(=O)C(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)C(=O)N(CCCC)S1(=O)=O.
What is the InChIKey of [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is YZLRKWKROKDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N4O6S/c1-7-13-23-42-38(45)36(39(46)43(24-14-8-2)50(42,47)48)37(44)30-18-16-15-17-29(30)35-31-21-19-27(40(9-3)10-4)25-33(31)49-34-26-28(20-22-32(34)35)41(11-5)12-6/h15-22,25-26,36H,7-14,23-24H2,1-6H3/q+1.
What are the key properties of [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 701.91 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 18714472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).