2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)

C56H71N15O12S2 — CID 162647453

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6nn(C)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C44H41N13O12S2.2C6H15N/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67;2*1-4-7(5-2)6-3/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58);2*4-6H2,1-3H3/b45-30+;;
InChIKeyIOKXPHQDEDXKEP-HFLJHTJDSA-N
MW1210.41 g/mol
LogP7.28
Rot. Bonds24

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) (PubChem CID 162647453) has the molecular formula C56H71N15O12S2 and a molecular weight of 1210.41 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)
PubChem CID162647453
Molecular FormulaC56H71N15O12S2
Molecular Weight1210.41 g/mol
Exact Mass1209.48
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6nn(C)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C44H41N13O12S2.2C6H15N/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67;2*1-4-7(5-2)6-3/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58);2*4-6H2,1-3H3/b45-30+;;
InChIKeyIOKXPHQDEDXKEP-HFLJHTJDSA-N
XLogP7.28
TPSA378.48 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.41
LogP ≤ 57.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) (CID 162647453) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine).
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6nn(C)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?
The InChIKey is IOKXPHQDEDXKEP-HFLJHTJDSA-N. The full InChI is InChI=1S/C44H41N13O12S2.2C6H15N/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67;2*1-4-7(5-2)6-3/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58);2*4-6H2,1-3H3/b45-30+;;.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) has a molecular weight of 1210.41 g/mol, XLogP of 7.28, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-4-oxobutyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 162647453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).