disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride

C51H63Cl7I27N12Na2O10- — CID 167610242

IUPACdisodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(=O)NCCC3.Cl.Cl.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(Cl)c1ccc(Cl)c(Cl)c1.O=C1NCCCn2nc3c(c21)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.O=C1NCCCn2nc3c(c21)CNCC3.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H16Cl2N4O2.C15H22N4O3.C10H14N4O.C7H3Cl3O.CH2O3.CH4.2ClH.I27.2Na.H/c18-12-3-2-10(8-13(12)19)17(25)22-7-4-14-11(9-22)15-16(24)20-5-1-6-23(15)21-14;1-15(2,3)22-14(21)18-8-5-11-10(9-18)12-13(20)16-6-4-7-19(12)17-11;15-10-9-7-6-11-4-2-8(7)13-14(9)5-1-3-12-10;8-5-2-1-4(7(10)11)3-6(5)9;2-1-4-3;;;;1-15-17(4)19(6)21(8)23(10)25(12)27(14)26(13)24(11)22(9)20(7)18(5)16(2)3;;;/h2-3,8H,1,4-7,9H2,(H,20,24);4-9H2,1-3H3,(H,16,20);11H,1-6H2,(H,12,15);1-3H;1,3H;1H4;2*1H;;;;/q;;;;;;;;-1;2*+1;-1/p-1
InChIKeyKOOSPWJKTKFHHK-UHFFFAOYSA-M
MW4724.70 g/mol
LogP20.93
Rot. Bonds15

About disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride

disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride (PubChem CID 167610242) has the molecular formula C51H63Cl7I27N12Na2O10- and a molecular weight of 4724.70 g/mol. Its IUPAC name is disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride.

Molecular Properties

Compound Namedisodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride
PubChem CID167610242
Molecular FormulaC51H63Cl7I27N12Na2O10-
Molecular Weight4724.70 g/mol
Exact Mass4720.66
IUPAC Namedisodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(=O)NCCC3.Cl.Cl.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(Cl)c1ccc(Cl)c(Cl)c1.O=C1NCCCn2nc3c(c21)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.O=C1NCCCn2nc3c(c21)CNCC3.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H16Cl2N4O2.C15H22N4O3.C10H14N4O.C7H3Cl3O.CH2O3.CH4.2ClH.I27.2Na.H/c18-12-3-2-10(8-13(12)19)17(25)22-7-4-14-11(9-22)15-16(24)20-5-1-6-23(15)21-14;1-15(2,3)22-14(21)18-8-5-11-10(9-18)12-13(20)16-6-4-7-19(12)17-11;15-10-9-7-6-11-4-2-8(7)13-14(9)5-1-3-12-10;8-5-2-1-4(7(10)11)3-6(5)9;2-1-4-3;;;;1-15-17(4)19(6)21(8)23(10)25(12)27(14)26(13)24(11)22(9)20(7)18(5)16(2)3;;;/h2-3,8H,1,4-7,9H2,(H,20,24);4-9H2,1-3H3,(H,16,20);11H,1-6H2,(H,12,15);1-3H;1,3H;1H4;2*1H;;;;/q;;;;;;;;-1;2*+1;-1/p-1
InChIKeyKOOSPWJKTKFHHK-UHFFFAOYSA-M
XLogP20.93
TPSA269.07 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004724.70
LogP ≤ 520.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3,4-dichlorobenzoyl chloride;(3,4-dichlorophenyl)-[5-(trifluoromethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]methanone;N,N-diethylethanamine;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;5-(trifluoromethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene;hydrochloride
CID 167590672
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221129
CID 167547330
CID 167547330
13-bromo-4-(3,4-dichlorobenzoyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;(3,4-dichlorophenyl)-(5-thia-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraen-15-yl)methanone;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
CID 167634961
bis[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;4-(3,4-dichlorobenzoyl)-13-(pyridin-4-ylmethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;(diiodo-λ3-iodanyl)-[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(3-aminopropyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-(3,4-dichlorobenzoyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;pyridine-4-carbaldehyde
CID 167710078
2-(bromomethyl)-1,3-thiazole;12-(3,4-dichlorobenzoyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;hydrobromide
CID 167608190
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
(3,4-dichlorophenyl)-(3,4,9,10,14-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),4,10-tetraen-14-yl)methanone
CID 155343476
3,4-difluorobenzoic acid;12-(3,4-difluorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;hydrochloride
CID 167568788
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342780
12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone
CID 167675536

Frequently Asked Questions

What is the IUPAC name of disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride?
The IUPAC name of disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride (CID 167610242) is disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride.
What is the SMILES notation for disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride?
The canonical SMILES for disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride is C.CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(=O)NCCC3.Cl.Cl.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(Cl)c1ccc(Cl)c(Cl)c1.O=C1NCCCn2nc3c(c21)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.O=C1NCCCn2nc3c(c21)CNCC3.O=CO[O-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride?
The InChIKey is KOOSPWJKTKFHHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16Cl2N4O2.C15H22N4O3.C10H14N4O.C7H3Cl3O.CH2O3.CH4.2ClH.I27.2Na.H/c18-12-3-2-10(8-13(12)19)17(25)22-7-4-14-11(9-22)15-16(24)20-5-1-6-23(15)21-14;1-15(2,3)22-14(21)18-8-5-11-10(9-18)12-13(20)16-6-4-7-19(12)17-11;15-10-9-7-6-11-4-2-8(7)13-14(9)5-1-3-12-10;8-5-2-1-4(7(10)11)3-6(5)9;2-1-4-3;;;;1-15-17(4)19(6)21(8)23(10)25(12)27(14)26(13)24(11)22(9)20(7)18(5)16(2)3;;;/h2-3,8H,1,4-7,9H2,(H,20,24);4-9H2,1-3H3,(H,16,20);11H,1-6H2,(H,12,15);1-3H;1,3H;1H4;2*1H;;;;/q;;;;;;;;-1;2*+1;-1/p-1.
What are the key properties of disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride?
disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride has a molecular weight of 4724.70 g/mol, XLogP of 20.93, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride is sourced from PubChem (CID 167610242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).