9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene

C26H32NO+ — CID 123490493

IUPAC9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene
SMILESCCC1(C)c2cccc3c(C)cc4c5c(c[n+](c4c23)C1(C)CC)C(C)(C)CO5
InChIInChI=1S/C26H32NO/c1-8-25(6)19-12-10-11-17-16(3)13-18-22(21(17)19)27(26(25,7)9-2)14-20-23(18)28-15-24(20,4)5/h10-14H,8-9,15H2,1-7H3/q+1
InChIKeyJJKVISUUJLLBAX-UHFFFAOYSA-N
MW374.55 g/mol
LogP6.07
Rot. Bonds2

About 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene

9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene (PubChem CID 123490493) has the molecular formula C26H32NO+ and a molecular weight of 374.55 g/mol. Its IUPAC name is 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene.

Molecular Properties

Compound Name9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene
PubChem CID123490493
Molecular FormulaC26H32NO+
Molecular Weight374.55 g/mol
Exact Mass374.25
IUPAC Name9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene
SMILESCCC1(C)c2cccc3c(C)cc4c5c(c[n+](c4c23)C1(C)CC)C(C)(C)CO5
InChIInChI=1S/C26H32NO/c1-8-25(6)19-12-10-11-17-16(3)13-18-22(21(17)19)27(26(25,7)9-2)14-20-23(18)28-15-24(20,4)5/h10-14H,8-9,15H2,1-7H3/q+1
InChIKeyJJKVISUUJLLBAX-UHFFFAOYSA-N
XLogP6.07
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 123702295
2,3-diethyl-2,3,10-trimethyl-7,13-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene
CID 123873505
6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene
CID 123287436
9-[2,6-bis(2-methylpropyl)phenyl]-12,13-diethyl-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),14,16-octaene
CID 123808521
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CID 156791936
3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde
CID 77230778
9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
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CID 25232654
3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
CID 158235546
9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene
CID 123938429
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776

Frequently Asked Questions

What is the IUPAC name of 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene?
The IUPAC name of 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene (CID 123490493) is 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene.
What is the SMILES notation for 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene?
The canonical SMILES for 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene is CCC1(C)c2cccc3c(C)cc4c5c(c[n+](c4c23)C1(C)CC)C(C)(C)CO5.
What is the InChIKey of 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene?
The InChIKey is JJKVISUUJLLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO/c1-8-25(6)19-12-10-11-17-16(3)13-18-22(21(17)19)27(26(25,7)9-2)14-20-23(18)28-15-24(20,4)5/h10-14H,8-9,15H2,1-7H3/q+1.
What are the key properties of 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene?
9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene has a molecular weight of 374.55 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene is sourced from PubChem (CID 123490493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).