5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium

C25H28N3O4+ — CID 171100374

IUPAC5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
SMILESCN(C)c1ccc2c(c1)OC1=CCC=CC1=C2c1ccc(C(N)=O)cc1C(=O)O.C[NH2+]C
InChIInChI=1S/C23H20N2O4.C2H7N/c1-25(2)14-8-10-17-20(12-14)29-19-6-4-3-5-16(19)21(17)15-9-7-13(22(24)26)11-18(15)23(27)28;1-3-2/h3,5-12H,4H2,1-2H3,(H2,24,26)(H,27,28);3H,1-2H3/p+1
InChIKeyZGADOXFDINYKEW-UHFFFAOYSA-O
MW434.52 g/mol
LogP2.40
Rot. Bonds4

About 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium

5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium (PubChem CID 171100374) has the molecular formula C25H28N3O4+ and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium.

Molecular Properties

Compound Name5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
PubChem CID171100374
Molecular FormulaC25H28N3O4+
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
SMILESCN(C)c1ccc2c(c1)OC1=CCC=CC1=C2c1ccc(C(N)=O)cc1C(=O)O.C[NH2+]C
InChIInChI=1S/C23H20N2O4.C2H7N/c1-25(2)14-8-10-17-20(12-14)29-19-6-4-3-5-16(19)21(17)15-9-7-13(22(24)26)11-18(15)23(27)28;1-3-2/h3,5-12H,4H2,1-2H3,(H2,24,26)(H,27,28);3H,1-2H3/p+1
InChIKeyZGADOXFDINYKEW-UHFFFAOYSA-O
XLogP2.40
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rhodamine B
CID 6694
rhodamine WT
CID 37718
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-
CID 6695
Rhodamine B Stearate
CID 61398
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate (1:1)
CID 65230
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
N-(6-oxobenzo[c]chromen-3-yl)acetamide
CID 249676
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
4-[4-[[3-[3-(Dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
CID 10321355
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid
CID 10893758
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
CID 118558137
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate
CID 164610548

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium?
The IUPAC name of 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium (CID 171100374) is 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium.
What is the SMILES notation for 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium?
The canonical SMILES for 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium is CN(C)c1ccc2c(c1)OC1=CCC=CC1=C2c1ccc(C(N)=O)cc1C(=O)O.C[NH2+]C.
What is the InChIKey of 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium?
The InChIKey is ZGADOXFDINYKEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O4.C2H7N/c1-25(2)14-8-10-17-20(12-14)29-19-6-4-3-5-16(19)21(17)15-9-7-13(22(24)26)11-18(15)23(27)28;1-3-2/h3,5-12H,4H2,1-2H3,(H2,24,26)(H,27,28);3H,1-2H3/p+1.
What are the key properties of 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium?
5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium has a molecular weight of 434.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium is sourced from PubChem (CID 171100374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).