[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C76H68N4O12S4 — CID 25199387

IUPAC[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c4cccc3Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)C4)cccc12
InChIInChI=1S/C76H68N4O12S4/c1-77(2)65-37-13-33-61-57(65)29-17-41-69(61)93(81,82)89-73-49-21-9-22-50(73)46-52-24-11-26-54(75(52)91-95(85,86)71-43-19-31-59-63(71)35-15-39-67(59)79(5)6)48-56-28-12-27-55(76(56)92-96(87,88)72-44-20-32-60-64(72)36-16-40-68(60)80(7)8)47-53-25-10-23-51(45-49)74(53)90-94(83,84)70-42-18-30-58-62(70)34-14-38-66(58)78(3)4/h9-44H,45-48H2,1-8H3
InChIKeyOZMRONMNTXGNPY-UHFFFAOYSA-N
MW1357.66 g/mol
LogP14.31
Rot. Bonds16

About [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate

[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 25199387) has the molecular formula C76H68N4O12S4 and a molecular weight of 1357.66 g/mol. Its IUPAC name is [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID25199387
Molecular FormulaC76H68N4O12S4
Molecular Weight1357.66 g/mol
Exact Mass1356.37
IUPAC Name[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c4cccc3Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)C4)cccc12
InChIInChI=1S/C76H68N4O12S4/c1-77(2)65-37-13-33-61-57(65)29-17-41-69(61)93(81,82)89-73-49-21-9-22-50(73)46-52-24-11-26-54(75(52)91-95(85,86)71-43-19-31-59-63(71)35-15-39-67(59)79(5)6)48-56-28-12-27-55(76(56)92-96(87,88)72-44-20-32-60-64(72)36-16-40-68(60)80(7)8)47-53-25-10-23-51(45-49)74(53)90-94(83,84)70-42-18-30-58-62(70)34-14-38-66(58)78(3)4/h9-44H,45-48H2,1-8H3
InChIKeyOZMRONMNTXGNPY-UHFFFAOYSA-N
XLogP14.31
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.66
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate with MolForge

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Related Compounds

1-Naphthalenesulfonic acid, 5-(dimethylamino)-, phenyl ester
CID 598567
Ethyl 2-[[26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(2-ethoxy-2-oxoethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
CID 25199511
(7-Hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 123341372
1-Dimethylaminonaphthalen-5-yl 1-dimethylaminonaphthalene-5-thiosulfonate
CID 129776430
2-Hydroxyacetonitrile;[5,11,17,23-tetratert-butyl-27-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-26,28-bis(prop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 139190205
5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]
CID 168326493
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 1,4-phenylene ester
CID 598331
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, o-phenylene ester
CID 598451
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 2-[2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]ethyl]phenyl ester
CID 598468
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 3-[2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]ethyl]phenyl ester
CID 598469
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 4-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]phenyl ester
CID 598470
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 4-[2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]propyl]phenyl ester
CID 598471

Frequently Asked Questions

What is the IUPAC name of [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 25199387) is [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3c4cccc3Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Cc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)C4)cccc12.
What is the InChIKey of [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is OZMRONMNTXGNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68N4O12S4/c1-77(2)65-37-13-33-61-57(65)29-17-41-69(61)93(81,82)89-73-49-21-9-22-50(73)46-52-24-11-26-54(75(52)91-95(85,86)71-43-19-31-59-63(71)35-15-39-67(59)79(5)6)48-56-28-12-27-55(76(56)92-96(87,88)72-44-20-32-60-64(72)36-16-40-68(60)80(7)8)47-53-25-10-23-51(45-49)74(53)90-94(83,84)70-42-18-30-58-62(70)34-14-38-66(58)78(3)4/h9-44H,45-48H2,1-8H3.
What are the key properties of [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 1357.66 g/mol, XLogP of 14.31, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 25199387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).