dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate

C79H79BrF9K2N4O13+ — CID 158893086

IUPACdipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate
SMILESC.C=CC(=O)OCCCBr.C=CC(=O)OCCCOC(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C38H35F4N2O5.C32H26F4N2O3.C6H9BrO2.CH3F.CH2O3.CH4.2K.H/c1-2-26(45)47-16-7-17-48-38(46)29-28(30(39)32(41)33(42)31(29)40)27-24-18-20-8-3-12-43-14-5-10-22(34(20)43)36(24)49-37-23-11-6-15-44-13-4-9-21(35(23)44)19-25(27)37;33-24-22(23(32(39)40)25(34)27(36)26(24)35)21-19-13-15-5-1-9-37-11-3-7-17(28(15)37)30(19)41-31-18-8-4-12-38-10-2-6-16(29(18)38)14-20(21)31;1-2-6(8)9-5-3-4-7;1-2;2-1-4-3;;;;/h2,18-19H,1,3-17H2;13-14H,1-12H2;2H,1,3-5H2;1H3;1,3H;1H4;;;/q+1;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyMUGMEPGLBFGHKN-LZQBWTNVSA-M
MW1622.60 g/mol
LogP3.27
Rot. Bonds14

About dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate

dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate (PubChem CID 158893086) has the molecular formula C79H79BrF9K2N4O13+ and a molecular weight of 1622.60 g/mol. Its IUPAC name is dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate.

Molecular Properties

Compound Namedipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate
PubChem CID158893086
Molecular FormulaC79H79BrF9K2N4O13+
Molecular Weight1622.60 g/mol
Exact Mass1620.40
IUPAC Namedipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate
SMILESC.C=CC(=O)OCCCBr.C=CC(=O)OCCCOC(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C38H35F4N2O5.C32H26F4N2O3.C6H9BrO2.CH3F.CH2O3.CH4.2K.H/c1-2-26(45)47-16-7-17-48-38(46)29-28(30(39)32(41)33(42)31(29)40)27-24-18-20-8-3-12-43-14-5-10-22(34(20)43)36(24)49-37-23-11-6-15-44-13-4-9-21(35(23)44)19-25(27)37;33-24-22(23(32(39)40)25(34)27(36)26(24)35)21-19-13-15-5-1-9-37-11-3-7-17(28(15)37)30(19)41-31-18-8-4-12-38-10-2-6-16(29(18)38)14-20(21)31;1-2-6(8)9-5-3-4-7;1-2;2-1-4-3;;;;/h2,18-19H,1,3-17H2;13-14H,1-12H2;2H,1,3-5H2;1H3;1,3H;1H4;;;/q+1;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyMUGMEPGLBFGHKN-LZQBWTNVSA-M
XLogP3.27
TPSA199.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.60
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate?
The IUPAC name of dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate (CID 158893086) is dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate.
What is the SMILES notation for dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate?
The canonical SMILES for dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate is C.C=CC(=O)OCCCBr.C=CC(=O)OCCCOC(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate?
The InChIKey is MUGMEPGLBFGHKN-LZQBWTNVSA-M. The full InChI is InChI=1S/C38H35F4N2O5.C32H26F4N2O3.C6H9BrO2.CH3F.CH2O3.CH4.2K.H/c1-2-26(45)47-16-7-17-48-38(46)29-28(30(39)32(41)33(42)31(29)40)27-24-18-20-8-3-12-43-14-5-10-22(34(20)43)36(24)49-37-23-11-6-15-44-13-4-9-21(35(23)44)19-25(27)37;33-24-22(23(32(39)40)25(34)27(36)26(24)35)21-19-13-15-5-1-9-37-11-3-7-17(28(15)37)30(19)41-31-18-8-4-12-38-10-2-6-16(29(18)38)14-20(21)31;1-2-6(8)9-5-3-4-7;1-2;2-1-4-3;;;;/h2,18-19H,1,3-17H2;13-14H,1-12H2;2H,1,3-5H2;1H3;1,3H;1H4;;;/q+1;;;;;;2*+1;-1/p-1/i;;;1D;;;;;.
What are the key properties of dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate?
dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate has a molecular weight of 1622.60 g/mol, XLogP of 3.27, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-bromopropyl prop-2-enoate;deuterio(fluoro)methane;hydride;methane;oxido formate;3-prop-2-enoyloxypropyl 2,3,4,5-tetrafluoro-6-(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)benzoate;2,3,4,5-tetrafluoro-6-(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)benzoate is sourced from PubChem (CID 158893086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).