2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene

C67H84N4O4 — CID 162254351

IUPAC2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccccc1C(C)(C)C)C1C=C2C(C)=CC(C)(C)[NH+](CC)C2C=C1O3.CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1C2c1cc(C(C)(C)C)ccc1C(=O)[O-]
InChIInChI=1S/C39H50N2O.C28H34N2O3/c1-12-40-32-20-34-29(18-27(32)24(3)22-38(40,8)9)36(26-16-14-15-17-31(26)37(5,6)7)30-19-28-25(4)23-39(10,11)41(13-2)33(28)21-35(30)42-34;1-28(2,3)17-8-11-20(27(31)32)23(14-17)26-21-12-9-18(29(4)5)15-24(21)33-25-16-19(30(6)7)10-13-22(25)26/h14-23,29,32,36H,12-13H2,1-11H3;8-16,18,21,26H,1-7H3,(H,31,32)
InChIKeyZYKANQWOZUZHKJ-UHFFFAOYSA-N
MW1009.43 g/mol
LogP11.92
Rot. Bonds7

About 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene

2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene (PubChem CID 162254351) has the molecular formula C67H84N4O4 and a molecular weight of 1009.43 g/mol. Its IUPAC name is 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene.

Molecular Properties

Compound Name2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
PubChem CID162254351
Molecular FormulaC67H84N4O4
Molecular Weight1009.43 g/mol
Exact Mass1008.65
IUPAC Name2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccccc1C(C)(C)C)C1C=C2C(C)=CC(C)(C)[NH+](CC)C2C=C1O3.CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1C2c1cc(C(C)(C)C)ccc1C(=O)[O-]
InChIInChI=1S/C39H50N2O.C28H34N2O3/c1-12-40-32-20-34-29(18-27(32)24(3)22-38(40,8)9)36(26-16-14-15-17-31(26)37(5,6)7)30-19-28-25(4)23-39(10,11)41(13-2)33(28)21-35(30)42-34;1-28(2,3)17-8-11-20(27(31)32)23(14-17)26-21-12-9-18(29(4)5)15-24(21)33-25-16-19(30(6)7)10-13-22(25)26/h14-23,29,32,36H,12-13H2,1-11H3;8-16,18,21,26H,1-7H3,(H,31,32)
InChIKeyZYKANQWOZUZHKJ-UHFFFAOYSA-N
XLogP11.92
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.43
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
The IUPAC name of 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene (CID 162254351) is 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene.
What is the SMILES notation for 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
The canonical SMILES for 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccccc1C(C)(C)C)C1C=C2C(C)=CC(C)(C)[NH+](CC)C2C=C1O3.CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1C2c1cc(C(C)(C)C)ccc1C(=O)[O-].
What is the InChIKey of 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
The InChIKey is ZYKANQWOZUZHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O.C28H34N2O3/c1-12-40-32-20-34-29(18-27(32)24(3)22-38(40,8)9)36(26-16-14-15-17-31(26)37(5,6)7)30-19-28-25(4)23-39(10,11)41(13-2)33(28)21-35(30)42-34;1-28(2,3)17-8-11-20(27(31)32)23(14-17)26-21-12-9-18(29(4)5)15-24(21)33-25-16-19(30(6)7)10-13-22(25)26/h14-23,29,32,36H,12-13H2,1-11H3;8-16,18,21,26H,1-7H3,(H,31,32).
What are the key properties of 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene has a molecular weight of 1009.43 g/mol, XLogP of 11.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene is sourced from PubChem (CID 162254351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).