[9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane

C158H177N16O23S+ — CID 161223192

IUPAC[9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane
SMILESC.CC(C)(C)NCCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(C)(C)NCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(C)(C)NCCCNC(=O)c1ccc(C2=c3cc4[n+]5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCC=5C=CC4)c(C(=O)[O-])c1.CC(C)(C)NNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCNC(C)(C)C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C40H44N4O4.C33H40N4O4.C30H33N3O6.C30H32N2O6.C24H23N3O3S.CH4/c1-40(2,3)42-18-8-17-41-38(45)25-15-16-28(30(22-25)39(46)47)34-31-21-24-9-6-19-43-20-7-13-29(35(24)43)36(31)48-37-32(34)23-27-12-4-10-26-11-5-14-33(37)44(26)27;1-33(2,3)35-17-9-8-16-34-31(38)21-10-13-24(27(18-21)32(39)40)30-25-14-11-22(36(4)5)19-28(25)41-29-20-23(37(6)7)12-15-26(29)30;1-30(2,3)32-14-6-4-5-13-31-29(38)33-18-7-10-21(24(15-18)28(36)37)27-22-11-8-19(34)16-25(22)39-26-17-20(35)9-12-23(26)27;1-30(2,3)32-14-6-4-5-13-31-28(35)18-7-10-21(24(15-18)29(36)37)27-22-11-8-19(33)16-25(22)38-26-17-20(34)9-12-23(26)27;1-24(2,3)27-26-23(31)25-15-6-4-14(5-7-15)22-18-10-8-16(28)12-20(18)30-21-13-17(29)9-11-19(21)22;/h4,10,15-16,21-23,42H,5-9,11-14,17-20H2,1-3H3,(H-,41,45,46,47);10-15,18-20,35H,8-9,16-17H2,1-7H3,(H-,34,38,39,40);7-12,15-17,32,34H,4-6,13-14H2,1-3H3,(H,36,37)(H2,31,33,38);7-12,15-17,32-33H,4-6,13-14H2,1-3H3,(H,31,35)(H,36,37);4-13,27-28H,1-3H3,(H2,25,26,31);1H4/p+1
InChIKeyUXUBFMYVHFWFHC-UHFFFAOYSA-O
MW2700.31 g/mol
LogP25.03
Rot. Bonds37

About [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane

[9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane (PubChem CID 161223192) has the molecular formula C158H177N16O23S+ and a molecular weight of 2700.31 g/mol. Its IUPAC name is [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane.

Molecular Properties

Compound Name[9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane
PubChem CID161223192
Molecular FormulaC158H177N16O23S+
Molecular Weight2700.31 g/mol
Exact Mass2698.29
IUPAC Name[9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane
SMILESC.CC(C)(C)NCCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(C)(C)NCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(C)(C)NCCCNC(=O)c1ccc(C2=c3cc4[n+]5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCC=5C=CC4)c(C(=O)[O-])c1.CC(C)(C)NNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCNC(C)(C)C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C40H44N4O4.C33H40N4O4.C30H33N3O6.C30H32N2O6.C24H23N3O3S.CH4/c1-40(2,3)42-18-8-17-41-38(45)25-15-16-28(30(22-25)39(46)47)34-31-21-24-9-6-19-43-20-7-13-29(35(24)43)36(31)48-37-32(34)23-27-12-4-10-26-11-5-14-33(37)44(26)27;1-33(2,3)35-17-9-8-16-34-31(38)21-10-13-24(27(18-21)32(39)40)30-25-14-11-22(36(4)5)19-28(25)41-29-20-23(37(6)7)12-15-26(29)30;1-30(2,3)32-14-6-4-5-13-31-29(38)33-18-7-10-21(24(15-18)28(36)37)27-22-11-8-19(34)16-25(22)39-26-17-20(35)9-12-23(26)27;1-30(2,3)32-14-6-4-5-13-31-28(35)18-7-10-21(24(15-18)29(36)37)27-22-11-8-19(33)16-25(22)38-26-17-20(34)9-12-23(26)27;1-24(2,3)27-26-23(31)25-15-6-4-14(5-7-15)22-18-10-8-16(28)12-20(18)30-21-13-17(29)9-11-19(21)22;/h4,10,15-16,21-23,42H,5-9,11-14,17-20H2,1-3H3,(H-,41,45,46,47);10-15,18-20,35H,8-9,16-17H2,1-7H3,(H-,34,38,39,40);7-12,15-17,32,34H,4-6,13-14H2,1-3H3,(H,36,37)(H2,31,33,38);7-12,15-17,32-33H,4-6,13-14H2,1-3H3,(H,31,35)(H,36,37);4-13,27-28H,1-3H3,(H2,25,26,31);1H4/p+1
InChIKeyUXUBFMYVHFWFHC-UHFFFAOYSA-O
XLogP25.03
TPSA553.75 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002700.31
LogP ≤ 525.03
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane with MolForge

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Related Compounds

5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid
CID 58173204
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
CID 174193234
(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)methyl-(4,5-dimethyl-3-oxohex-4-enyl)-dimethylazanium;[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]methyl-(4,5-dimethyl-3-oxohex-4-enyl)-dimethylazanium;(4,5-dimethyl-3-oxohex-4-enyl)-dimethyl-[[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]methyl]azanium;(4,5-dimethyl-3-oxohex-4-enyl)-[[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]methyl]-dimethylazanium
CID 160668462

Frequently Asked Questions

What is the IUPAC name of [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane?
The IUPAC name of [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane (CID 161223192) is [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane.
What is the SMILES notation for [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane?
The canonical SMILES for [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane is C.CC(C)(C)NCCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(C)(C)NCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CC(C)(C)NCCCNC(=O)c1ccc(C2=c3cc4[n+]5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCC=5C=CC4)c(C(=O)[O-])c1.CC(C)(C)NNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCNC(C)(C)C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane?
The InChIKey is UXUBFMYVHFWFHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N4O4.C33H40N4O4.C30H33N3O6.C30H32N2O6.C24H23N3O3S.CH4/c1-40(2,3)42-18-8-17-41-38(45)25-15-16-28(30(22-25)39(46)47)34-31-21-24-9-6-19-43-20-7-13-29(35(24)43)36(31)48-37-32(34)23-27-12-4-10-26-11-5-14-33(37)44(26)27;1-33(2,3)35-17-9-8-16-34-31(38)21-10-13-24(27(18-21)32(39)40)30-25-14-11-22(36(4)5)19-28(25)41-29-20-23(37(6)7)12-15-26(29)30;1-30(2,3)32-14-6-4-5-13-31-29(38)33-18-7-10-21(24(15-18)28(36)37)27-22-11-8-19(34)16-25(22)39-26-17-20(35)9-12-23(26)27;1-30(2,3)32-14-6-4-5-13-31-28(35)18-7-10-21(24(15-18)29(36)37)27-22-11-8-19(33)16-25(22)38-26-17-20(34)9-12-23(26)27;1-24(2,3)27-26-23(31)25-15-6-4-14(5-7-15)22-18-10-8-16(28)12-20(18)30-21-13-17(29)9-11-19(21)22;/h4,10,15-16,21-23,42H,5-9,11-14,17-20H2,1-3H3,(H-,41,45,46,47);10-15,18-20,35H,8-9,16-17H2,1-7H3,(H-,34,38,39,40);7-12,15-17,32,34H,4-6,13-14H2,1-3H3,(H,36,37)(H2,31,33,38);7-12,15-17,32-33H,4-6,13-14H2,1-3H3,(H,31,35)(H,36,37);4-13,27-28H,1-3H3,(H2,25,26,31);1H4/p+1.
What are the key properties of [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane?
[9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane has a molecular weight of 2700.31 g/mol, XLogP of 25.03, 37 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[4-(tert-butylamino)butylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;1-(tert-butylamino)-3-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]thiourea;5-[5-(tert-butylamino)pentylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-(tert-butylamino)propylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoate;methane is sourced from PubChem (CID 161223192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).