3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)

C119H170N8O16S2 — CID 158884342

IUPAC3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OCCNS(C)(=O)=O.CCC(C)(C)C(=O)OCCNS(C)(=O)=O.CCCCN1C(=CC=CC2=[N+](CCCOC(=O)C(C)(C)CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCc1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.CCCCc1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(NCC)ccc12.O=C=O.O=C=O.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C36H49N2O2.C31H39N2O.C29H34N2O.2C9H19NO4S.2CO2.3CH3/c1-9-11-24-37-29-20-14-12-18-27(29)35(5,6)31(37)22-16-23-32-36(7,8)28-19-13-15-21-30(28)38(32)25-17-26-40-33(39)34(3,4)10-2;1-6-11-14-23-15-12-13-16-26(23)31-27-19-17-24(32(7-2)8-3)21-29(27)34-30-22-25(18-20-28(30)31)33(9-4)10-5;1-5-9-12-21-13-10-11-14-24(21)29-25-17-15-22(30-6-2)19-27(25)32-28-20-23(16-18-26(28)29)31(7-3)8-4;2*1-5-9(2,3)8(11)14-7-6-10-15(4,12)13;2*2-1-3;;;/h12-16,18-23H,9-11,17,24-26H2,1-8H3;12-13,15-22H,6-11,14H2,1-5H3;10-11,13-20H,5-9,12H2,1-4H3;2*10H,5-7H2,1-4H3;;;3*1H3/q2*+1;;;;;;3*-1/p+1
InChIKeyJDKRSHGVWQKZRO-UHFFFAOYSA-O
MW2032.84 g/mol
LogP23.68
Rot. Bonds40

About 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)

3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate) (PubChem CID 158884342) has the molecular formula C119H170N8O16S2 and a molecular weight of 2032.84 g/mol. Its IUPAC name is 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Name3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)
PubChem CID158884342
Molecular FormulaC119H170N8O16S2
Molecular Weight2032.84 g/mol
Exact Mass2031.22
IUPAC Name3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OCCNS(C)(=O)=O.CCC(C)(C)C(=O)OCCNS(C)(=O)=O.CCCCN1C(=CC=CC2=[N+](CCCOC(=O)C(C)(C)CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCc1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.CCCCc1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(NCC)ccc12.O=C=O.O=C=O.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C36H49N2O2.C31H39N2O.C29H34N2O.2C9H19NO4S.2CO2.3CH3/c1-9-11-24-37-29-20-14-12-18-27(29)35(5,6)31(37)22-16-23-32-36(7,8)28-19-13-15-21-30(28)38(32)25-17-26-40-33(39)34(3,4)10-2;1-6-11-14-23-15-12-13-16-26(23)31-27-19-17-24(32(7-2)8-3)21-29(27)34-30-22-25(18-20-28(30)31)33(9-4)10-5;1-5-9-12-21-13-10-11-14-24(21)29-25-17-15-22(30-6-2)19-27(25)32-28-20-23(16-18-26(28)29)31(7-3)8-4;2*1-5-9(2,3)8(11)14-7-6-10-15(4,12)13;2*2-1-3;;;/h12-16,18-23H,9-11,17,24-26H2,1-8H3;12-13,15-22H,6-11,14H2,1-5H3;10-11,13-20H,5-9,12H2,1-4H3;2*10H,5-7H2,1-4H3;;;3*1H3/q2*+1;;;;;;3*-1/p+1
InChIKeyJDKRSHGVWQKZRO-UHFFFAOYSA-O
XLogP23.68
TPSA293.34 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.84
LogP ≤ 523.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate) with MolForge

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Related Compounds

(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate
CID 121369556
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]pentanoate;10-dodecyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine;1-ethenyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;methyl thiocyanate;(2E)-1,1,3-trimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole
CID 157294418
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)?
The IUPAC name of 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate) (CID 158884342) is 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate).
What is the SMILES notation for 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)?
The canonical SMILES for 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OCCNS(C)(=O)=O.CCC(C)(C)C(=O)OCCNS(C)(=O)=O.CCCCN1C(=CC=CC2=[N+](CCCOC(=O)C(C)(C)CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCc1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.CCCCc1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(NCC)ccc12.O=C=O.O=C=O.[CH3-].[CH3-].[CH3-].
What is the InChIKey of 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)?
The InChIKey is JDKRSHGVWQKZRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H49N2O2.C31H39N2O.C29H34N2O.2C9H19NO4S.2CO2.3CH3/c1-9-11-24-37-29-20-14-12-18-27(29)35(5,6)31(37)22-16-23-32-36(7,8)28-19-13-15-21-30(28)38(32)25-17-26-40-33(39)34(3,4)10-2;1-6-11-14-23-15-12-13-16-26(23)31-27-19-17-24(32(7-2)8-3)21-29(27)34-30-22-25(18-20-28(30)31)33(9-4)10-5;1-5-9-12-21-13-10-11-14-24(21)29-25-17-15-22(30-6-2)19-27(25)32-28-20-23(16-18-26(28)29)31(7-3)8-4;2*1-5-9(2,3)8(11)14-7-6-10-15(4,12)13;2*2-1-3;;;/h12-16,18-23H,9-11,17,24-26H2,1-8H3;12-13,15-22H,6-11,14H2,1-5H3;10-11,13-20H,5-9,12H2,1-4H3;2*10H,5-7H2,1-4H3;;;3*1H3/q2*+1;;;;;;3*-1/p+1.
What are the key properties of 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)?
3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate) has a molecular weight of 2032.84 g/mol, XLogP of 23.68, 40 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158884342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).