2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid

C62H70N5O10+ — CID 118523241

IUPAC2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid
SMILESCC1=CC(C)(C)N(CCc2ccc([N+](=O)[O-])cc2)c2cc3c(cc21)C(c1cc(C(=O)O)ccc1C(=O)O)=c1cc2c(cc1O3)=[N+](CCCCCC(=O)NCCNC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)C(C)(C)C=C2C
InChIInChI=1S/C62H69N5O10/c1-35-33-60(6,7)65(26-13-11-12-14-54(68)63-24-25-64-62(10)23-21-43-39(5)56(69)37(3)38(4)57(43)77-62)50-31-52-48(29-45(35)50)55(47-28-41(58(70)71)17-20-44(47)59(72)73)49-30-46-36(2)34-61(8,9)66(51(46)32-53(49)76-52)27-22-40-15-18-42(19-16-40)67(74)75/h15-20,28-34,64H,11-14,21-27H2,1-10H3,(H3-,63,68,69,70,71,72,73)/p+1
InChIKeyJMTIHQYZPFJKPC-UHFFFAOYSA-O
MW1045.27 g/mol
LogP9.91
Rot. Bonds17

About 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid

2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid (PubChem CID 118523241) has the molecular formula C62H70N5O10+ and a molecular weight of 1045.27 g/mol. Its IUPAC name is 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid.

Molecular Properties

Compound Name2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid
PubChem CID118523241
Molecular FormulaC62H70N5O10+
Molecular Weight1045.27 g/mol
Exact Mass1044.51
IUPAC Name2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid
SMILESCC1=CC(C)(C)N(CCc2ccc([N+](=O)[O-])cc2)c2cc3c(cc21)C(c1cc(C(=O)O)ccc1C(=O)O)=c1cc2c(cc1O3)=[N+](CCCCCC(=O)NCCNC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)C(C)(C)C=C2C
InChIInChI=1S/C62H69N5O10/c1-35-33-60(6,7)65(26-13-11-12-14-54(68)63-24-25-64-62(10)23-21-43-39(5)56(69)37(3)38(4)57(43)77-62)50-31-52-48(29-45(35)50)55(47-28-41(58(70)71)17-20-44(47)59(72)73)49-30-46-36(2)34-61(8,9)66(51(46)32-53(49)76-52)27-22-40-15-18-42(19-16-40)67(74)75/h15-20,28-34,64H,11-14,21-27H2,1-10H3,(H3-,63,68,69,70,71,72,73)/p+1
InChIKeyJMTIHQYZPFJKPC-UHFFFAOYSA-O
XLogP9.91
TPSA203.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.27
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid?
The IUPAC name of 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid (CID 118523241) is 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid.
What is the SMILES notation for 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid?
The canonical SMILES for 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid is CC1=CC(C)(C)N(CCc2ccc([N+](=O)[O-])cc2)c2cc3c(cc21)C(c1cc(C(=O)O)ccc1C(=O)O)=c1cc2c(cc1O3)=[N+](CCCCCC(=O)NCCNC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)C(C)(C)C=C2C.
What is the InChIKey of 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid?
The InChIKey is JMTIHQYZPFJKPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H69N5O10/c1-35-33-60(6,7)65(26-13-11-12-14-54(68)63-24-25-64-62(10)23-21-43-39(5)56(69)37(3)38(4)57(43)77-62)50-31-52-48(29-45(35)50)55(47-28-41(58(70)71)17-20-44(47)59(72)73)49-30-46-36(2)34-61(8,9)66(51(46)32-53(49)76-52)27-22-40-15-18-42(19-16-40)67(74)75/h15-20,28-34,64H,11-14,21-27H2,1-10H3,(H3-,63,68,69,70,71,72,73)/p+1.
What are the key properties of 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid?
2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid has a molecular weight of 1045.27 g/mol, XLogP of 9.91, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-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]terephthalic acid is sourced from PubChem (CID 118523241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).