4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

About 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (PubChem CID 162477623) has the molecular formula C84H82N2O20S4 and a molecular weight of 1567.84 g/mol. Its IUPAC name is 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.

Molecular Properties

Compound Name	4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
PubChem CID	162477623
Molecular Formula	C84H82N2O20S4
Molecular Weight	1567.84 g/mol
Exact Mass	1566.43
IUPAC Name	4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
SMILES	CCC(CC)Cc1cccc(CC(CC)CC)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CC(CC)CC)cccc1CC(CC)CC)C5=O
InChI	InChI=1S/C84H82N2O20S4/c1-9-47(10-2)39-51-19-17-20-52(40-48(11-3)12-4)79(51)85-81(87)63-43-67(103-55-23-31-59(32-24-55)107(91,92)93)73-75-69(105-57-27-35-61(36-28-57)109(97,98)99)45-65-72-66(84(90)86(83(65)89)80-53(41-49(13-5)14-6)21-18-22-54(80)42-50(15-7)16-8)46-70(106-58-29-37-62(38-30-58)110(100,101)102)76(78(72)75)74-68(44-64(82(85)88)71(63)77(73)74)104-56-25-33-60(34-26-56)108(94,95)96/h17-38,43-50H,9-16,39-42H2,1-8H3,(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
InChIKey	RJAOWLCJKIJRDM-UHFFFAOYSA-N
XLogP	19.41
TPSA	329.16 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	30
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.84
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

The IUPAC name of 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (CID 162477623) is 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.

What is the SMILES notation for 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

The canonical SMILES for 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is CCC(CC)Cc1cccc(CC(CC)CC)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CC(CC)CC)cccc1CC(CC)CC)C5=O.

What is the InChIKey of 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

The InChIKey is RJAOWLCJKIJRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N2O20S4/c1-9-47(10-2)39-51-19-17-20-52(40-48(11-3)12-4)79(51)85-81(87)63-43-67(103-55-23-31-59(32-24-55)107(91,92)93)73-75-69(105-57-27-35-61(36-28-57)109(97,98)99)45-65-72-66(84(90)86(83(65)89)80-53(41-49(13-5)14-6)21-18-22-54(80)42-50(15-7)16-8)46-70(106-58-29-37-62(38-30-58)110(100,101)102)76(78(72)75)74-68(44-64(82(85)88)71(63)77(73)74)104-56-25-33-60(34-26-56)108(94,95)96/h17-38,43-50H,9-16,39-42H2,1-8H3,(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102).

What are the key properties of 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

Where does this data come from?

All data for 4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is sourced from PubChem (CID 162477623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).