2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide

C163H179IN10O30S6+2 — CID 161451437

IUPAC2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)Cc3cc(OCCCCc5cc(C)ccn5)ccc3CC4CC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)Cc3cc(OCCCCc5cc(C)ccn5)ccc3CC4CC(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.Cc1ccnc(CCCCOc2ccc3c(c2)Cc2cc(CNC(=O)c4cccc([125I])c4)ccc2C(CC(=O)O)C3)c1.O=S(=O)=O
InChIInChI=1S/C69H74N4O13S3.C59H68N4O10S2.C35H35IN2O4.O3S/c1-7-72-59-29-27-56-58(41-54(88(80,81)82)42-61(56)89(83,84)85)67(59)68(3,4)62(72)17-10-8-11-18-63-69(5,6)66-57-40-53(87(77,78)79)25-22-46(57)23-28-60(66)73(63)32-14-9-12-19-64(74)71-43-45-20-26-55-49(35-45)37-48-38-52(24-21-47(48)36-50(55)39-65(75)76)86-33-15-13-16-51-34-44(2)30-31-70-51;1-7-62-52-24-21-47(74(67,68)69)36-50(52)58(3,4)54(62)15-13-16-55-59(5,6)51-37-48(75(70,71)72)22-25-53(51)63(55)28-11-8-9-17-56(64)61-38-40-18-23-49-43(31-40)33-42-34-46(20-19-41(42)32-44(49)35-57(65)66)73-29-12-10-14-45-30-39(2)26-27-60-45;1-23-12-13-37-31(15-23)7-2-3-14-42-32-10-9-25-17-29(21-34(39)40)33-11-8-24(16-28(33)18-27(25)20-32)22-38-35(41)26-5-4-6-30(36)19-26;1-4(2)3/h8,10-11,17-18,20-31,34-35,38,40-42,50H,7,9,12-16,19,32-33,36-37,39,43H2,1-6H3,(H4-,71,74,75,76,77,78,79,80,81,82,83,84,85);13,15-16,18-27,30-31,34,36-37,44H,7-12,14,17,28-29,32-33,35,38H2,1-6H3,(H3-,61,64,65,66,67,68,69,70,71,72);4-6,8-13,15-16,19-20,29H,2-3,7,14,17-18,21-22H2,1H3,(H,38,41)(H,39,40);/p+2/i;;36-2;
InChIKeyWAOUJDRFWGGXME-SGSIWXKMSA-P
MW3075.57 g/mol
LogP29.14
Rot. Bonds55

About 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide

2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide (PubChem CID 161451437) has the molecular formula C163H179IN10O30S6+2 and a molecular weight of 3075.57 g/mol. Its IUPAC name is 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide
PubChem CID161451437
Molecular FormulaC163H179IN10O30S6+2
Molecular Weight3075.57 g/mol
Exact Mass3073.01
IUPAC Name2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)Cc3cc(OCCCCc5cc(C)ccn5)ccc3CC4CC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)Cc3cc(OCCCCc5cc(C)ccn5)ccc3CC4CC(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.Cc1ccnc(CCCCOc2ccc3c(c2)Cc2cc(CNC(=O)c4cccc([125I])c4)ccc2C(CC(=O)O)C3)c1.O=S(=O)=O
InChIInChI=1S/C69H74N4O13S3.C59H68N4O10S2.C35H35IN2O4.O3S/c1-7-72-59-29-27-56-58(41-54(88(80,81)82)42-61(56)89(83,84)85)67(59)68(3,4)62(72)17-10-8-11-18-63-69(5,6)66-57-40-53(87(77,78)79)25-22-46(57)23-28-60(66)73(63)32-14-9-12-19-64(74)71-43-45-20-26-55-49(35-45)37-48-38-52(24-21-47(48)36-50(55)39-65(75)76)86-33-15-13-16-51-34-44(2)30-31-70-51;1-7-62-52-24-21-47(74(67,68)69)36-50(52)58(3,4)54(62)15-13-16-55-59(5,6)51-37-48(75(70,71)72)22-25-53(51)63(55)28-11-8-9-17-56(64)61-38-40-18-23-49-43(31-40)33-42-34-46(20-19-41(42)32-44(49)35-57(65)66)73-29-12-10-14-45-30-39(2)26-27-60-45;1-23-12-13-37-31(15-23)7-2-3-14-42-32-10-9-25-17-29(21-34(39)40)33-11-8-24(16-28(33)18-27(25)20-32)22-38-35(41)26-5-4-6-30(36)19-26;1-4(2)3/h8,10-11,17-18,20-31,34-35,38,40-42,50H,7,9,12-16,19,32-33,36-37,39,43H2,1-6H3,(H4-,71,74,75,76,77,78,79,80,81,82,83,84,85);13,15-16,18-27,30-31,34,36-37,44H,7-12,14,17,28-29,32-33,35,38H2,1-6H3,(H3-,61,64,65,66,67,68,69,70,71,72);4-6,8-13,15-16,19-20,29H,2-3,7,14,17-18,21-22H2,1H3,(H,38,41)(H,39,40);/p+2/i;;36-2;
InChIKeyWAOUJDRFWGGXME-SGSIWXKMSA-P
XLogP29.14
TPSA601.12 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds55
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003075.57
LogP ≤ 529.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide with MolForge

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Launch Full Analysis

Related Compounds

6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 147810124
(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide
CID 157113694
6-[2-[(1E,3E,5Z)-5-[3-ethyl-1,1-dimethyl-6-sulfo-8-(trihydroxy-λ4-sulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 155023836
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 170900512
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonic acid
CID 161003993
2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate
CID 172653566
(2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 146680164
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577148
tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
CID 158796988
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide?
The IUPAC name of 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide (CID 161451437) is 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide.
What is the SMILES notation for 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide?
The canonical SMILES for 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)Cc3cc(OCCCCc5cc(C)ccn5)ccc3CC4CC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)Cc3cc(OCCCCc5cc(C)ccn5)ccc3CC4CC(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.Cc1ccnc(CCCCOc2ccc3c(c2)Cc2cc(CNC(=O)c4cccc([125I])c4)ccc2C(CC(=O)O)C3)c1.O=S(=O)=O.
What is the InChIKey of 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide?
The InChIKey is WAOUJDRFWGGXME-SGSIWXKMSA-P. The full InChI is InChI=1S/C69H74N4O13S3.C59H68N4O10S2.C35H35IN2O4.O3S/c1-7-72-59-29-27-56-58(41-54(88(80,81)82)42-61(56)89(83,84)85)67(59)68(3,4)62(72)17-10-8-11-18-63-69(5,6)66-57-40-53(87(77,78)79)25-22-46(57)23-28-60(66)73(63)32-14-9-12-19-64(74)71-43-45-20-26-55-49(35-45)37-48-38-52(24-21-47(48)36-50(55)39-65(75)76)86-33-15-13-16-51-34-44(2)30-31-70-51;1-7-62-52-24-21-47(74(67,68)69)36-50(52)58(3,4)54(62)15-13-16-55-59(5,6)51-37-48(75(70,71)72)22-25-53(51)63(55)28-11-8-9-17-56(64)61-38-40-18-23-49-43(31-40)33-42-34-46(20-19-41(42)32-44(49)35-57(65)66)73-29-12-10-14-45-30-39(2)26-27-60-45;1-23-12-13-37-31(15-23)7-2-3-14-42-32-10-9-25-17-29(21-34(39)40)33-11-8-24(16-28(33)18-27(25)20-32)22-38-35(41)26-5-4-6-30(36)19-26;1-4(2)3/h8,10-11,17-18,20-31,34-35,38,40-42,50H,7,9,12-16,19,32-33,36-37,39,43H2,1-6H3,(H4-,71,74,75,76,77,78,79,80,81,82,83,84,85);13,15-16,18-27,30-31,34,36-37,44H,7-12,14,17,28-29,32-33,35,38H2,1-6H3,(H3-,61,64,65,66,67,68,69,70,71,72);4-6,8-13,15-16,19-20,29H,2-3,7,14,17-18,21-22H2,1H3,(H,38,41)(H,39,40);/p+2/i;;36-2;.
What are the key properties of 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide?
2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide has a molecular weight of 3075.57 g/mol, XLogP of 29.14, 55 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;2-[5-[[(3-(125I)iodobenzoyl)amino]methyl]-14-[4-(4-methyl-2-pyridinyl)butoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid;sulfur trioxide is sourced from PubChem (CID 161451437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).