[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride

C43H56ClN11O5 — CID 45275901

IUPAC[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(-c3cnc(N4CCn5ccnc5N5CCOCCOCCN(CCOCCOCC5)c5nccn5CC4)nc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C43H56N11O5.ClH/c1-48(2)34-5-7-36-38(29-34)59-39-30-35(49(3)4)6-8-37(39)40(36)33-31-46-41(47-32-33)50-13-15-51-11-9-44-42(51)53-17-21-55-25-27-57-23-19-54(20-24-58-28-26-56-22-18-53)43-45-10-12-52(43)16-14-50;/h5-12,29-32H,13-28H2,1-4H3;1H/q+1;/p-1
InChIKeyGUJFICOBZJGTRT-UHFFFAOYSA-M
MW842.45 g/mol
LogP0.40
Rot. Bonds3

About [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride

[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 45275901) has the molecular formula C43H56ClN11O5 and a molecular weight of 842.45 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride
PubChem CID45275901
Molecular FormulaC43H56ClN11O5
Molecular Weight842.45 g/mol
Exact Mass841.42
IUPAC Name[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(-c3cnc(N4CCn5ccnc5N5CCOCCOCCN(CCOCCOCC5)c5nccn5CC4)nc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C43H56N11O5.ClH/c1-48(2)34-5-7-36-38(29-34)59-39-30-35(49(3)4)6-8-37(39)40(36)33-31-46-41(47-32-33)50-13-15-51-11-9-44-42(51)53-17-21-55-25-27-57-23-19-54(20-24-58-28-26-56-22-18-53)43-45-10-12-52(43)16-14-50;/h5-12,29-32H,13-28H2,1-4H3;1H/q+1;/p-1
InChIKeyGUJFICOBZJGTRT-UHFFFAOYSA-M
XLogP0.40
TPSA127.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.45
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172541116
2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 23400616
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
CID 59839451
CID 59839451
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[9-[12,18-bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10306651
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate
CID 164766006
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
CID 175727431
CID 175727431
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride (CID 45275901) is [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2c(-c3cnc(N4CCn5ccnc5N5CCOCCOCCN(CCOCCOCC5)c5nccn5CC4)nc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].
What is the InChIKey of [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is GUJFICOBZJGTRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H56N11O5.ClH/c1-48(2)34-5-7-36-38(29-34)59-39-30-35(49(3)4)6-8-37(39)40(36)33-31-46-41(47-32-33)50-13-15-51-11-9-44-42(51)53-17-21-55-25-27-57-23-19-54(20-24-58-28-26-56-22-18-53)43-45-10-12-52(43)16-14-50;/h5-12,29-32H,13-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride?
[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 842.45 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 45275901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).