3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium

C37H41N2O4+ — CID 158682544

IUPAC3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium
SMILESCC1(C)C2=C3C=C4C=CC(=O)C=C4OC3CCN2c2ccccc21.CC1=[N+](CCC2OCCO2)c2ccccc2C1(C)C
InChIInChI=1S/C21H19NO2.C16H22NO2/c1-21(2)16-5-3-4-6-17(16)22-10-9-18-15(20(21)22)11-13-7-8-14(23)12-19(13)24-18;1-12-16(2,3)13-6-4-5-7-14(13)17(12)9-8-15-18-10-11-19-15/h3-8,11-12,18H,9-10H2,1-2H3;4-7,15H,8-11H2,1-3H3/q;+1
InChIKeyNVFXPLRJPHSMMC-UHFFFAOYSA-N
MW577.75 g/mol
LogP6.64
Rot. Bonds3

About 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium

3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium (PubChem CID 158682544) has the molecular formula C37H41N2O4+ and a molecular weight of 577.75 g/mol. Its IUPAC name is 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium
PubChem CID158682544
Molecular FormulaC37H41N2O4+
Molecular Weight577.75 g/mol
Exact Mass577.31
IUPAC Name3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium
SMILESCC1(C)C2=C3C=C4C=CC(=O)C=C4OC3CCN2c2ccccc21.CC1=[N+](CCC2OCCO2)c2ccccc2C1(C)C
InChIInChI=1S/C21H19NO2.C16H22NO2/c1-21(2)16-5-3-4-6-17(16)22-10-9-18-15(20(21)22)11-13-7-8-14(23)12-19(13)24-18;1-12-16(2,3)13-6-4-5-7-14(13)17(12)9-8-15-18-10-11-19-15/h3-8,11-12,18H,9-10H2,1-2H3;4-7,15H,8-11H2,1-3H3/q;+1
InChIKeyNVFXPLRJPHSMMC-UHFFFAOYSA-N
XLogP6.64
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium?
The IUPAC name of 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium (CID 158682544) is 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium.
What is the SMILES notation for 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium?
The canonical SMILES for 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium is CC1(C)C2=C3C=C4C=CC(=O)C=C4OC3CCN2c2ccccc21.CC1=[N+](CCC2OCCO2)c2ccccc2C1(C)C.
What is the InChIKey of 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium?
The InChIKey is NVFXPLRJPHSMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2.C16H22NO2/c1-21(2)16-5-3-4-6-17(16)22-10-9-18-15(20(21)22)11-13-7-8-14(23)12-19(13)24-18;1-12-16(2,3)13-6-4-5-7-14(13)17(12)9-8-15-18-10-11-19-15/h3-8,11-12,18H,9-10H2,1-2H3;4-7,15H,8-11H2,1-3H3/q;+1.
What are the key properties of 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium?
3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium has a molecular weight of 577.75 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one;1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3,3-trimethylindol-1-ium is sourced from PubChem (CID 158682544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).