[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium

C34H51N4O+ — CID 139325258

IUPAC[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium
SMILESC/C=C\C=C(\c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12)N(C)CCCN(CC)CC
InChIInChI=1S/C34H51N4O/c1-9-16-18-31(35(8)23-17-24-36(10-2)11-3)34-29-21-19-27(37(12-4)13-5)25-32(29)39-33-26-28(20-22-30(33)34)38(14-6)15-7/h9,16,18-22,25-26H,10-15,17,23-24H2,1-8H3/q+1/b16-9-,31-18-
InChIKeyRPXTTXXRYDPMOD-ISLINPKHSA-N
MW531.81 g/mol
LogP6.78
Rot. Bonds14

About [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 139325258) has the molecular formula C34H51N4O+ and a molecular weight of 531.81 g/mol. Its IUPAC name is [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium
PubChem CID139325258
Molecular FormulaC34H51N4O+
Molecular Weight531.81 g/mol
Exact Mass531.41
IUPAC Name[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium
SMILESC/C=C\C=C(\c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12)N(C)CCCN(CC)CC
InChIInChI=1S/C34H51N4O/c1-9-16-18-31(35(8)23-17-24-36(10-2)11-3)34-29-21-19-27(37(12-4)13-5)25-32(29)39-33-26-28(20-22-30(33)34)38(14-6)15-7/h9,16,18-22,25-26H,10-15,17,23-24H2,1-8H3/q+1/b16-9-,31-18-
InChIKeyRPXTTXXRYDPMOD-ISLINPKHSA-N
XLogP6.78
TPSA25.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium
CID 136691218
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium (CID 139325258) is [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium is C/C=C\C=C(\c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12)N(C)CCCN(CC)CC.
What is the InChIKey of [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is RPXTTXXRYDPMOD-ISLINPKHSA-N. The full InChI is InChI=1S/C34H51N4O/c1-9-16-18-31(35(8)23-17-24-36(10-2)11-3)34-29-21-19-27(37(12-4)13-5)25-32(29)39-33-26-28(20-22-30(33)34)38(14-6)15-7/h9,16,18-22,25-26H,10-15,17,23-24H2,1-8H3/q+1/b16-9-,31-18-.
What are the key properties of [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 531.81 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 139325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).