2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate

C68H71N8O3S+3 — CID 58214350

IUPAC2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(C(=O)[O-])c(-[n+]2ccc(N(C)C)cc2)c(-[n+]2ccc(N(C)C)cc2)c(Sc2ccccc2)c1-[n+]1ccc(N(C)C)cc1)=c1cc2c(cc1O3)=[N+](Cc1ccccc1)C(C)(C)C=C2C
InChIInChI=1S/C68H71N8O3S/c1-14-75-55-39-57-53(37-51(55)44(2)41-67(75,4)5)59(54-38-52-45(3)42-68(6,7)76(56(52)40-58(54)79-57)43-46-21-17-15-18-22-46)60-61(66(77)78)62(72-31-25-47(26-32-72)69(8)9)64(74-35-29-49(30-36-74)71(12)13)65(80-50-23-19-16-20-24-50)63(60)73-33-27-48(28-34-73)70(10)11/h15-42H,14,43H2,1-13H3/q+3
InChIKeyVEMPLRQQHXDUBB-UHFFFAOYSA-N
MW1080.44 g/mol
LogP9.49
Rot. Bonds13

About 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate

2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate (PubChem CID 58214350) has the molecular formula C68H71N8O3S+3 and a molecular weight of 1080.44 g/mol. Its IUPAC name is 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Name2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate
PubChem CID58214350
Molecular FormulaC68H71N8O3S+3
Molecular Weight1080.44 g/mol
Exact Mass1079.54
IUPAC Name2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(C(=O)[O-])c(-[n+]2ccc(N(C)C)cc2)c(-[n+]2ccc(N(C)C)cc2)c(Sc2ccccc2)c1-[n+]1ccc(N(C)C)cc1)=c1cc2c(cc1O3)=[N+](Cc1ccccc1)C(C)(C)C=C2C
InChIInChI=1S/C68H71N8O3S/c1-14-75-55-39-57-53(37-51(55)44(2)41-67(75,4)5)59(54-38-52-45(3)42-68(6,7)76(56(52)40-58(54)79-57)43-46-21-17-15-18-22-46)60-61(66(77)78)62(72-31-25-47(26-32-72)69(8)9)64(74-35-29-49(30-36-74)71(12)13)65(80-50-23-19-16-20-24-50)63(60)73-33-27-48(28-34-73)70(10)11/h15-42H,14,43H2,1-13H3/q+3
InChIKeyVEMPLRQQHXDUBB-UHFFFAOYSA-N
XLogP9.49
TPSA76.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.44
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate?
The IUPAC name of 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate (CID 58214350) is 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate.
What is the SMILES notation for 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate?
The canonical SMILES for 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(C(=O)[O-])c(-[n+]2ccc(N(C)C)cc2)c(-[n+]2ccc(N(C)C)cc2)c(Sc2ccccc2)c1-[n+]1ccc(N(C)C)cc1)=c1cc2c(cc1O3)=[N+](Cc1ccccc1)C(C)(C)C=C2C.
What is the InChIKey of 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate?
The InChIKey is VEMPLRQQHXDUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71N8O3S/c1-14-75-55-39-57-53(37-51(55)44(2)41-67(75,4)5)59(54-38-52-45(3)42-68(6,7)76(56(52)40-58(54)79-57)43-46-21-17-15-18-22-46)60-61(66(77)78)62(72-31-25-47(26-32-72)69(8)9)64(74-35-29-49(30-36-74)71(12)13)65(80-50-23-19-16-20-24-50)63(60)73-33-27-48(28-34-73)70(10)11/h15-42H,14,43H2,1-13H3/q+3.
What are the key properties of 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate?
2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate has a molecular weight of 1080.44 g/mol, XLogP of 9.49, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-20-ethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-4-phenylsulfanylbenzoate is sourced from PubChem (CID 58214350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).