5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid

C28H29N5O3 — CID 122174015

IUPAC5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=c1ccc2c(c1C(=O)O)N=NN=2
InChIInChI=1S/C28H29N5O3/c1-5-32(6-2)17-9-11-19-23(15-17)36-24-16-18(33(7-3)8-4)10-12-20(24)25(19)21-13-14-22-27(30-31-29-22)26(21)28(34)35/h9-16H,5-8H2,1-4H3,(H,34,35)
InChIKeyAGMITIODZMEPGK-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.06
Rot. Bonds7

About 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid

5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid (PubChem CID 122174015) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
PubChem CID122174015
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=c1ccc2c(c1C(=O)O)N=NN=2
InChIInChI=1S/C28H29N5O3/c1-5-32(6-2)17-9-11-19-23(15-17)36-24-16-18(33(7-3)8-4)10-12-20(24)25(19)21-13-14-22-27(30-31-29-22)26(21)28(34)35/h9-16H,5-8H2,1-4H3,(H,34,35)
InChIKeyAGMITIODZMEPGK-UHFFFAOYSA-N
XLogP5.06
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide
CID 136877140
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
3,7-bis(diethylamino)-N,N-diethylphenoxazine-10-carboxamide
CID 102485913
N,N-diethyl-6-methylidene-9-pyridin-3-ylxanthen-3-amine
CID 146319584
acridin-9-yl-[3,7-bis(diethylamino)phenoxazin-10-yl]methanone
CID 87780768
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
CID 11669733
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2-amino-4-[4-(diethylamino)-2-hydroxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405002
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
CID 146319587

Frequently Asked Questions

What is the IUPAC name of 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid?
The IUPAC name of 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid (CID 122174015) is 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid?
The canonical SMILES for 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=c1ccc2c(c1C(=O)O)N=NN=2.
What is the InChIKey of 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid?
The InChIKey is AGMITIODZMEPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-5-32(6-2)17-9-11-19-23(15-17)36-24-16-18(33(7-3)8-4)10-12-20(24)25(19)21-13-14-22-27(30-31-29-22)26(21)28(34)35/h9-16H,5-8H2,1-4H3,(H,34,35).
What are the key properties of 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid?
5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 122174015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).