12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

C29H32N+ — CID 123979938

IUPAC12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCCC1(C)c2ccc3ccccc3c2-c2cc(C)c3ccccc3[n+]2C1(CC)CC
InChIInChI=1S/C29H32N/c1-6-28(5)24-18-17-21-13-9-10-15-23(21)27(24)26-19-20(4)22-14-11-12-16-25(22)30(26)29(28,7-2)8-3/h9-19H,6-8H2,1-5H3/q+1
InChIKeyGPUSWCMFTLLKCR-UHFFFAOYSA-N
MW394.58 g/mol
LogP7.45
Rot. Bonds3

About 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (PubChem CID 123979938) has the molecular formula C29H32N+ and a molecular weight of 394.58 g/mol. Its IUPAC name is 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.

Molecular Properties

Compound Name12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
PubChem CID123979938
Molecular FormulaC29H32N+
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESCCC1(C)c2ccc3ccccc3c2-c2cc(C)c3ccccc3[n+]2C1(CC)CC
InChIInChI=1S/C29H32N/c1-6-28(5)24-18-17-21-13-9-10-15-23(21)27(24)26-19-20(4)22-14-11-12-16-25(22)30(26)29(28,7-2)8-3/h9-19H,6-8H2,1-5H3/q+1
InChIKeyGPUSWCMFTLLKCR-UHFFFAOYSA-N
XLogP7.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene with MolForge

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Related Compounds

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CID 11792273
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 149445168
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
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CID 59575248
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
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18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
CID 123749723

Frequently Asked Questions

What is the IUPAC name of 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The IUPAC name of 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (CID 123979938) is 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.
What is the SMILES notation for 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The canonical SMILES for 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is CCC1(C)c2ccc3ccccc3c2-c2cc(C)c3ccccc3[n+]2C1(CC)CC.
What is the InChIKey of 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The InChIKey is GPUSWCMFTLLKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N/c1-6-28(5)24-18-17-21-13-9-10-15-23(21)27(24)26-19-20(4)22-14-11-12-16-25(22)30(26)29(28,7-2)8-3/h9-19H,6-8H2,1-5H3/q+1.
What are the key properties of 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene has a molecular weight of 394.58 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is sourced from PubChem (CID 123979938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).