[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

C48H55N6O14+ — CID 10306651

IUPAC[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
SMILESCc1ccc2c(c1)OCCOc1cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc1N(CC(=O)N(CC(=O)O)CC(=O)O)CCOCCN2CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C48H54N6O14/c1-30-6-12-36-40(20-30)66-18-19-67-41-21-31(48-34-10-8-32(49(2)3)22-38(34)68-39-23-33(50(4)5)9-11-35(39)48)7-13-37(41)52(25-43(56)54(28-46(61)62)29-47(63)64)15-17-65-16-14-51(36)24-42(55)53(26-44(57)58)27-45(59)60/h6-13,20-23H,14-19,24-29H2,1-5H3,(H3-,57,58,59,60,61,62,63,64)/p+1
InChIKeyXJFHFCFMIOCLGR-UHFFFAOYSA-O
MW940.00 g/mol
LogP2.71
Rot. Bonds14

About [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

[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 (PubChem CID 10306651) has the molecular formula C48H55N6O14+ and a molecular weight of 940.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10306651
Molecular FormulaC48H55N6O14+
Molecular Weight940.00 g/mol
Exact Mass939.38
IUPAC Name[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
SMILESCc1ccc2c(c1)OCCOc1cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc1N(CC(=O)N(CC(=O)O)CC(=O)O)CCOCCN2CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C48H54N6O14/c1-30-6-12-36-40(20-30)66-18-19-67-41-21-31(48-34-10-8-32(49(2)3)22-38(34)68-39-23-33(50(4)5)9-11-35(39)48)7-13-37(41)52(25-43(56)54(28-46(61)62)29-47(63)64)15-17-65-16-14-51(36)24-42(55)53(26-44(57)58)27-45(59)60/h6-13,20-23H,14-19,24-29H2,1-5H3,(H3-,57,58,59,60,61,62,63,64)/p+1
InChIKeyXJFHFCFMIOCLGR-UHFFFAOYSA-O
XLogP2.71
TPSA243.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.00
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-12,18-bis(2-methoxy-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 23400610
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
CID 70988300
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
[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
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
CID 159302622
[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
[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 44624684

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc2c(c1)OCCOc1cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc1N(CC(=O)N(CC(=O)O)CC(=O)O)CCOCCN2CC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of [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?
The InChIKey is XJFHFCFMIOCLGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H54N6O14/c1-30-6-12-36-40(20-30)66-18-19-67-41-21-31(48-34-10-8-32(49(2)3)22-38(34)68-39-23-33(50(4)5)9-11-35(39)48)7-13-37(41)52(25-43(56)54(28-46(61)62)29-47(63)64)15-17-65-16-14-51(36)24-42(55)53(26-44(57)58)27-45(59)60/h6-13,20-23H,14-19,24-29H2,1-5H3,(H3-,57,58,59,60,61,62,63,64)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 940.00 g/mol, XLogP of 2.71, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10306651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).