1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde

C40H47N2O5+ — CID 159764430

IUPAC1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde
SMILESCC1(C)C2=C3C=C4C=C(C=O)C(=O)C=C4OC3CCN2c2ccccc21.CCOC(CC[N+]1=C(C)C(C)(C)c2ccccc21)OCC
InChIInChI=1S/C22H19NO3.C18H28NO2/c1-22(2)16-5-3-4-6-17(16)23-8-7-19-15(21(22)23)10-13-9-14(12-24)18(25)11-20(13)26-19;1-6-20-17(21-7-2)12-13-19-14(3)18(4,5)15-10-8-9-11-16(15)19/h3-6,9-12,19H,7-8H2,1-2H3;8-11,17H,6-7,12-13H2,1-5H3/q;+1
InChIKeyNFHWGBBWYSWIOU-UHFFFAOYSA-N
MW635.83 g/mol
LogP7.23
Rot. Bonds8

About 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde

1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde (PubChem CID 159764430) has the molecular formula C40H47N2O5+ and a molecular weight of 635.83 g/mol. Its IUPAC name is 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde.

Molecular Properties

Compound Name1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde
PubChem CID159764430
Molecular FormulaC40H47N2O5+
Molecular Weight635.83 g/mol
Exact Mass635.35
IUPAC Name1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde
SMILESCC1(C)C2=C3C=C4C=C(C=O)C(=O)C=C4OC3CCN2c2ccccc21.CCOC(CC[N+]1=C(C)C(C)(C)c2ccccc21)OCC
InChIInChI=1S/C22H19NO3.C18H28NO2/c1-22(2)16-5-3-4-6-17(16)23-8-7-19-15(21(22)23)10-13-9-14(12-24)18(25)11-20(13)26-19;1-6-20-17(21-7-2)12-13-19-14(3)18(4,5)15-10-8-9-11-16(15)19/h3-6,9-12,19H,7-8H2,1-2H3;8-11,17H,6-7,12-13H2,1-5H3/q;+1
InChIKeyNFHWGBBWYSWIOU-UHFFFAOYSA-N
XLogP7.23
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde?
The IUPAC name of 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde (CID 159764430) is 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde.
What is the SMILES notation for 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde?
The canonical SMILES for 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde is CC1(C)C2=C3C=C4C=C(C=O)C(=O)C=C4OC3CCN2c2ccccc21.CCOC(CC[N+]1=C(C)C(C)(C)c2ccccc21)OCC.
What is the InChIKey of 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde?
The InChIKey is NFHWGBBWYSWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3.C18H28NO2/c1-22(2)16-5-3-4-6-17(16)23-8-7-19-15(21(22)23)10-13-9-14(12-24)18(25)11-20(13)26-19;1-6-20-17(21-7-2)12-13-19-14(3)18(4,5)15-10-8-9-11-16(15)19/h3-6,9-12,19H,7-8H2,1-2H3;8-11,17H,6-7,12-13H2,1-5H3/q;+1.
What are the key properties of 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde?
1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde has a molecular weight of 635.83 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropyl)-2,3,3-trimethylindol-1-ium;3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaene-18-carbaldehyde is sourced from PubChem (CID 159764430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).