2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene

C28H28NO2+ — CID 123416790

IUPAC2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene
SMILESCCC12C3=C(OC(C)=CC(C)O3)C1(CC)[n+]1ccc3ccccc3c1-c1ccccc12
InChIInChI=1S/C28H28NO2/c1-5-27-23-14-10-9-13-22(23)24-21-12-8-7-11-20(21)15-16-29(24)28(27,6-2)26-25(27)30-18(3)17-19(4)31-26/h7-18H,5-6H2,1-4H3/q+1
InChIKeyZSSHHHZXDDIDRQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.13
Rot. Bonds2

About 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene

2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene (PubChem CID 123416790) has the molecular formula C28H28NO2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene.

Molecular Properties

Compound Name2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene
PubChem CID123416790
Molecular FormulaC28H28NO2+
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene
SMILESCCC12C3=C(OC(C)=CC(C)O3)C1(CC)[n+]1ccc3ccccc3c1-c1ccccc12
InChIInChI=1S/C28H28NO2/c1-5-27-23-14-10-9-13-22(23)24-21-12-8-7-11-20(21)15-16-29(24)28(27,6-2)26-25(27)30-18(3)17-19(4)31-26/h7-18H,5-6H2,1-4H3/q+1
InChIKeyZSSHHHZXDDIDRQ-UHFFFAOYSA-N
XLogP6.13
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene with MolForge

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Related Compounds

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trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
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CID 123594591
CID 123594591
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CID 123519733
ethane;2,4,6,8-tetramethyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
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CID 123457115
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
2-oxido-1-phenylisoquinolin-2-ium
CID 613307
spiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium];trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane;trimethyl-(2'-methylspiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
CID 159540002
2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
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Frequently Asked Questions

What is the IUPAC name of 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene?
The IUPAC name of 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene (CID 123416790) is 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene.
What is the SMILES notation for 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene?
The canonical SMILES for 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene is CCC12C3=C(OC(C)=CC(C)O3)C1(CC)[n+]1ccc3ccccc3c1-c1ccccc12.
What is the InChIKey of 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene?
The InChIKey is ZSSHHHZXDDIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO2/c1-5-27-23-14-10-9-13-22(23)24-21-12-8-7-11-20(21)15-16-29(24)28(27,6-2)26-25(27)30-18(3)17-19(4)31-26/h7-18H,5-6H2,1-4H3/q+1.
What are the key properties of 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene?
2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene has a molecular weight of 410.54 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene is sourced from PubChem (CID 123416790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).