4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

C75H80N14O15S2 — CID 54772246

IUPAC4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1cc(C(=O)NCCCCCCn2cc(CNCCOc4cc(C(=O)Nc5cc(OCCN)c6ccccc6n5)nc(C(=O)Nc5cc(OCCN)c6ccccc6n5)c4)nn2)ccc1C(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C75H80N14O15S2/c1-74(2)38-45(42-105(95,96)97)52-32-55-65(34-61(52)87(74)5)104-66-35-62-53(46(43-106(98,99)100)39-75(3,4)88(62)6)33-56(66)69(55)54-29-44(19-20-49(54)73(93)94)70(90)79-23-13-7-8-14-25-89-41-47(85-86-89)40-78-24-28-101-48-30-59(71(91)83-67-36-63(102-26-21-76)50-15-9-11-17-57(50)81-67)80-60(31-48)72(92)84-68-37-64(103-27-22-77)51-16-10-12-18-58(51)82-68/h9-12,15-20,29-39,41,78H,7-8,13-14,21-28,40,42-43,76-77H2,1-6H3,(H5-,79,81,82,83,84,90,91,92,93,94,95,96,97,98,99,100)
InChIKeyNPQZOVPVHKBKHJ-UHFFFAOYSA-N
MW1481.68 g/mol
LogP5.51
Rot. Bonds30

About 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (PubChem CID 54772246) has the molecular formula C75H80N14O15S2 and a molecular weight of 1481.68 g/mol. Its IUPAC name is 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.

Molecular Properties

Compound Name4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
PubChem CID54772246
Molecular FormulaC75H80N14O15S2
Molecular Weight1481.68 g/mol
Exact Mass1480.54
IUPAC Name4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1cc(C(=O)NCCCCCCn2cc(CNCCOc4cc(C(=O)Nc5cc(OCCN)c6ccccc6n5)nc(C(=O)Nc5cc(OCCN)c6ccccc6n5)c4)nn2)ccc1C(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C75H80N14O15S2/c1-74(2)38-45(42-105(95,96)97)52-32-55-65(34-61(52)87(74)5)104-66-35-62-53(46(43-106(98,99)100)39-75(3,4)88(62)6)33-56(66)69(55)54-29-44(19-20-49(54)73(93)94)70(90)79-23-13-7-8-14-25-89-41-47(85-86-89)40-78-24-28-101-48-30-59(71(91)83-67-36-63(102-26-21-76)50-15-9-11-17-57(50)81-67)80-60(31-48)72(92)84-68-37-64(103-27-22-77)51-16-10-12-18-58(51)82-68/h9-12,15-20,29-39,41,78H,7-8,13-14,21-28,40,42-43,76-77H2,1-6H3,(H5-,79,81,82,83,84,90,91,92,93,94,95,96,97,98,99,100)
InChIKeyNPQZOVPVHKBKHJ-UHFFFAOYSA-N
XLogP5.51
TPSA412.79 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001481.68
LogP ≤ 55.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The IUPAC name of 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (CID 54772246) is 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.
What is the SMILES notation for 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The canonical SMILES for 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1cc(C(=O)NCCCCCCn2cc(CNCCOc4cc(C(=O)Nc5cc(OCCN)c6ccccc6n5)nc(C(=O)Nc5cc(OCCN)c6ccccc6n5)c4)nn2)ccc1C(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The InChIKey is NPQZOVPVHKBKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H80N14O15S2/c1-74(2)38-45(42-105(95,96)97)52-32-55-65(34-61(52)87(74)5)104-66-35-62-53(46(43-106(98,99)100)39-75(3,4)88(62)6)33-56(66)69(55)54-29-44(19-20-49(54)73(93)94)70(90)79-23-13-7-8-14-25-89-41-47(85-86-89)40-78-24-28-101-48-30-59(71(91)83-67-36-63(102-26-21-76)50-15-9-11-17-57(50)81-67)80-60(31-48)72(92)84-68-37-64(103-27-22-77)51-16-10-12-18-58(51)82-68/h9-12,15-20,29-39,41,78H,7-8,13-14,21-28,40,42-43,76-77H2,1-6H3,(H5-,79,81,82,83,84,90,91,92,93,94,95,96,97,98,99,100).
What are the key properties of 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate has a molecular weight of 1481.68 g/mol, XLogP of 5.51, 30 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[2-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylamino]methyl]triazol-1-yl]hexylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is sourced from PubChem (CID 54772246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).