6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid

C29H35N2O3+ — CID 168759119

IUPAC6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid
SMILESCCN(CCCCCC(=O)O)c1ccc2c(c1)OC1=C/C(=C/c3cccc[nH+]3)CC(C)(C)C1=C2
InChIInChI=1S/C29H34N2O3/c1-4-31(15-9-5-6-11-28(32)33)24-13-12-22-18-25-27(34-26(22)19-24)17-21(20-29(25,2)3)16-23-10-7-8-14-30-23/h7-8,10,12-14,16-19H,4-6,9,11,15,20H2,1-3H3,(H,32,33)/p+1/b21-16-
InChIKeyLMEGDIMCGUMQAF-PGMHBOJBSA-O
MW459.61 g/mol
LogP6.15
Rot. Bonds9

About 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid

6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid (PubChem CID 168759119) has the molecular formula C29H35N2O3+ and a molecular weight of 459.61 g/mol. Its IUPAC name is 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid
PubChem CID168759119
Molecular FormulaC29H35N2O3+
Molecular Weight459.61 g/mol
Exact Mass459.26
IUPAC Name6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid
SMILESCCN(CCCCCC(=O)O)c1ccc2c(c1)OC1=C/C(=C/c3cccc[nH+]3)CC(C)(C)C1=C2
InChIInChI=1S/C29H34N2O3/c1-4-31(15-9-5-6-11-28(32)33)24-13-12-22-18-25-27(34-26(22)19-24)17-21(20-29(25,2)3)16-23-10-7-8-14-30-23/h7-8,10,12-14,16-19H,4-6,9,11,15,20H2,1-3H3,(H,32,33)/p+1/b21-16-
InChIKeyLMEGDIMCGUMQAF-PGMHBOJBSA-O
XLogP6.15
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid chloride
CID 168860902
4-(N-ethylanilino)butanoic acid
CID 11390560
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
4-(N-ethyl-4-formylanilino)butanoic acid
CID 22561269
6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
CID 87314574
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
(E)-3-[7-(diethylamino)-2H-chromen-3-yl]prop-2-enoic acid
CID 16769201
6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid
CID 156871572
6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
CID 173054466

Frequently Asked Questions

What is the IUPAC name of 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid?
The IUPAC name of 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid (CID 168759119) is 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid.
What is the SMILES notation for 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid?
The canonical SMILES for 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid is CCN(CCCCCC(=O)O)c1ccc2c(c1)OC1=C/C(=C/c3cccc[nH+]3)CC(C)(C)C1=C2.
What is the InChIKey of 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid?
The InChIKey is LMEGDIMCGUMQAF-PGMHBOJBSA-O. The full InChI is InChI=1S/C29H34N2O3/c1-4-31(15-9-5-6-11-28(32)33)24-13-12-22-18-25-27(34-26(22)19-24)17-21(20-29(25,2)3)16-23-10-7-8-14-30-23/h7-8,10,12-14,16-19H,4-6,9,11,15,20H2,1-3H3,(H,32,33)/p+1/b21-16-.
What are the key properties of 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid?
6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid has a molecular weight of 459.61 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid is sourced from PubChem (CID 168759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).