4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene

C30H39N2+ — CID 123947472

IUPAC4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene
SMILESCCC12CCC1(CC)[N+]1(C)C(C)=CN3c4ccc(CC(C)(C)C)cc4-c4cccc2c4C31
InChIInChI=1S/C30H39N2/c1-8-29-15-16-30(29,9-2)32(7)20(3)19-31-25-14-13-21(18-28(4,5)6)17-23(25)22-11-10-12-24(29)26(22)27(31)32/h10-14,17,19,27H,8-9,15-16,18H2,1-7H3/q+1
InChIKeyUTEKFNGNEVKBNJ-UHFFFAOYSA-N
MW427.66 g/mol
LogP7.69
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene

4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene (PubChem CID 123947472) has the molecular formula C30H39N2+ and a molecular weight of 427.66 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene
PubChem CID123947472
Molecular FormulaC30H39N2+
Molecular Weight427.66 g/mol
Exact Mass427.31
IUPAC Name4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene
SMILESCCC12CCC1(CC)[N+]1(C)C(C)=CN3c4ccc(CC(C)(C)C)cc4-c4cccc2c4C31
InChIInChI=1S/C30H39N2/c1-8-29-15-16-30(29,9-2)32(7)20(3)19-31-25-14-13-21(18-28(4,5)6)17-23(25)22-11-10-12-24(29)26(22)27(31)32/h10-14,17,19,27H,8-9,15-16,18H2,1-7H3/q+1
InChIKeyUTEKFNGNEVKBNJ-UHFFFAOYSA-N
XLogP7.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene with MolForge

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Related Compounds

9-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)-12,15-diethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,11(21),16,18-octaene
CID 123982925
2-[6-(2,2-dimethylpropyl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 91591748
1-[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]cyclobutane-1-carboxylic acid
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6-(2,2-dimethylpropyl)-1-methyl-3,4-dihydro-2H-quinolin-2-ol
CID 90825830
2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677
3-[(1-tert-butylcyclopropyl)methyl]aniline
CID 67957759
3-(2,2-dimethylpropyl)-9,9-dimethylxanthene
CID 146666376
2-[3-(2,2-dimethylpropyl)phenyl]-1,3-dioxolane
CID 68727873
6-(2,2-dimethylpropyl)-3-methyl-1,2-dihydrobenzotriazole
CID 118135321
4-(2,2-dimethylpropyl)-2-methyl-1-(4-methylphenyl)benzene
CID 163976840
8-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 134590925
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene?
The IUPAC name of 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene (CID 123947472) is 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene?
The canonical SMILES for 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene is CCC12CCC1(CC)[N+]1(C)C(C)=CN3c4ccc(CC(C)(C)C)cc4-c4cccc2c4C31.
What is the InChIKey of 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene?
The InChIKey is UTEKFNGNEVKBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N2/c1-8-29-15-16-30(29,9-2)32(7)20(3)19-31-25-14-13-21(18-28(4,5)6)17-23(25)22-11-10-12-24(29)26(22)27(31)32/h10-14,17,19,27H,8-9,15-16,18H2,1-7H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene?
4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene has a molecular weight of 427.66 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-12,15-diethyl-10,11-dimethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,16,18-heptaene is sourced from PubChem (CID 123947472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).