8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene

C29H36NO2+ — CID 91055532

IUPAC8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene
SMILESCCC1(CC)CC(C)(OC(C)C=C(C)OC)[n+]2c(ccc3ccccc32)-c2ccccc21
InChIInChI=1S/C29H36NO2/c1-7-29(8-2)20-28(5,32-22(4)19-21(3)31-6)30-26-16-12-9-13-23(26)17-18-27(30)24-14-10-11-15-25(24)29/h9-19,22H,7-8,20H2,1-6H3/q+1
InChIKeyIMTCSVQAGCTTLI-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.88
Rot. Bonds6

About 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene

8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene (PubChem CID 91055532) has the molecular formula C29H36NO2+ and a molecular weight of 430.61 g/mol. Its IUPAC name is 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene.

Molecular Properties

Compound Name8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene
PubChem CID91055532
Molecular FormulaC29H36NO2+
Molecular Weight430.61 g/mol
Exact Mass430.27
IUPAC Name8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene
SMILESCCC1(CC)CC(C)(OC(C)C=C(C)OC)[n+]2c(ccc3ccccc32)-c2ccccc21
InChIInChI=1S/C29H36NO2/c1-7-29(8-2)20-28(5,32-22(4)19-21(3)31-6)30-26-16-12-9-13-23(26)17-18-27(30)24-14-10-11-15-25(24)29/h9-19,22H,7-8,20H2,1-6H3/q+1
InChIKeyIMTCSVQAGCTTLI-UHFFFAOYSA-N
XLogP6.88
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene with MolForge

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Related Compounds

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CID 145473347
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CID 123163423
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CID 164787286
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CID 170031648
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CID 123622521
4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol
CID 11391688
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CID 123979938
7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium
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Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene?
The IUPAC name of 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene (CID 91055532) is 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene.
What is the SMILES notation for 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene?
The canonical SMILES for 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene is CCC1(CC)CC(C)(OC(C)C=C(C)OC)[n+]2c(ccc3ccccc32)-c2ccccc21.
What is the InChIKey of 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene?
The InChIKey is IMTCSVQAGCTTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO2/c1-7-29(8-2)20-28(5,32-22(4)19-21(3)31-6)30-26-16-12-9-13-23(26)17-18-27(30)24-14-10-11-15-25(24)29/h9-19,22H,7-8,20H2,1-6H3/q+1.
What are the key properties of 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene?
8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene has a molecular weight of 430.61 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene is sourced from PubChem (CID 91055532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).