10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene

C30H38N+ — CID 123702295

IUPAC10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene
SMILESCCC1(C)c2cccc3c(C)cc4c5c(c[n+](c4c23)C1(C)CC)C1(C)CCC5(C)CC1
InChIInChI=1S/C30H38N/c1-8-29(6)22-12-10-11-20-19(3)17-21-25-23(27(4)13-15-28(25,5)16-14-27)18-31(26(21)24(20)22)30(29,7)9-2/h10-12,17-18H,8-9,13-16H2,1-7H3/q+1
InChIKeyZMMSCFYEKDYWDF-UHFFFAOYSA-N
MW412.64 g/mol
LogP7.50
Rot. Bonds2

About 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene

10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene (PubChem CID 123702295) has the molecular formula C30H38N+ and a molecular weight of 412.64 g/mol. Its IUPAC name is 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene.

Molecular Properties

Compound Name10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene
PubChem CID123702295
Molecular FormulaC30H38N+
Molecular Weight412.64 g/mol
Exact Mass412.30
IUPAC Name10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene
SMILESCCC1(C)c2cccc3c(C)cc4c5c(c[n+](c4c23)C1(C)CC)C1(C)CCC5(C)CC1
InChIInChI=1S/C30H38N/c1-8-29(6)22-12-10-11-20-19(3)17-21-25-23(27(4)13-15-28(25,5)16-14-27)18-31(26(21)24(20)22)30(29,7)9-2/h10-12,17-18H,8-9,13-16H2,1-7H3/q+1
InChIKeyZMMSCFYEKDYWDF-UHFFFAOYSA-N
XLogP7.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene with MolForge

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Related Compounds

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
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-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
CID 123726906
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
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
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
(17R)-17-ethyl-6,17-dimethyl-15,16-dihydrocyclopenta[a]phenanthrene
CID 10956712
3-butyl-9,10-diethyl-14-fluoro-4,9,10,19,19-pentamethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123856737
1-ethyl-2-(1-methylcyclopropyl)benzene
CID 159457971
3-ethyl-1,1,2,2,3,5-hexamethylindene
CID 154146659

Frequently Asked Questions

What is the IUPAC name of 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene?
The IUPAC name of 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene (CID 123702295) is 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene.
What is the SMILES notation for 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene?
The canonical SMILES for 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene is CCC1(C)c2cccc3c(C)cc4c5c(c[n+](c4c23)C1(C)CC)C1(C)CCC5(C)CC1.
What is the InChIKey of 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene?
The InChIKey is ZMMSCFYEKDYWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N/c1-8-29(6)22-12-10-11-20-19(3)17-21-25-23(27(4)13-15-28(25,5)16-14-27)18-31(26(21)24(20)22)30(29,7)9-2/h10-12,17-18H,8-9,13-16H2,1-7H3/q+1.
What are the key properties of 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene?
10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene has a molecular weight of 412.64 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene is sourced from PubChem (CID 123702295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).