(1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene

C39H51N2+ — CID 42618430

IUPAC(1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene
SMILESCC1(C)C2=[N+](CCCCCCCCCCCCN3/C(=C/C=C/C=C/C=C/2)C(C)(C)c2ccccc23)c2ccccc21
InChIInChI=1S/C39H51N2/c1-38(2)32-24-18-20-26-34(32)40-30-22-14-9-7-5-6-8-10-15-23-31-41-35-27-21-19-25-33(35)39(3,4)37(41)29-17-13-11-12-16-28-36(38)40/h11-13,16-21,24-29H,5-10,14-15,22-23,30-31H2,1-4H3/q+1
InChIKeyAJAFFXKIFYBHPE-UHFFFAOYSA-N
MW547.85 g/mol
LogP10.33
Rot. Bonds

About (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene

(1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene (PubChem CID 42618430) has the molecular formula C39H51N2+ and a molecular weight of 547.85 g/mol. Its IUPAC name is (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene.

Molecular Properties

Compound Name(1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene
PubChem CID42618430
Molecular FormulaC39H51N2+
Molecular Weight547.85 g/mol
Exact Mass547.40
IUPAC Name(1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene
SMILESCC1(C)C2=[N+](CCCCCCCCCCCCN3/C(=C/C=C/C=C/C=C/2)C(C)(C)c2ccccc23)c2ccccc21
InChIInChI=1S/C39H51N2/c1-38(2)32-24-18-20-26-34(32)40-30-22-14-9-7-5-6-8-10-15-23-31-41-35-27-21-19-25-33(35)39(3,4)37(41)29-17-13-11-12-16-28-36(38)40/h11-13,16-21,24-29H,5-10,14-15,22-23,30-31H2,1-4H3/q+1
InChIKeyAJAFFXKIFYBHPE-UHFFFAOYSA-N
XLogP10.33
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Basic Red 13
CID 6433371
3H-Indolium, 1,2,3,3-tetramethyl-, iodide (1:1)
CID 79454
3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]cyclohex-1-en-1-yl]vinyl]-1,3,3-trimethyl-3H-indol-1-ium Iodide
CID 10579623
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
Basic Violet 16
CID 6433480
(1-Benzyl-1H-quinolin-4-ylidene)-pentyl-amine
CID 656767
1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium
CID 5982226
N-(4-((4-(Diethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-ethylethanaminium
CID 12450
Cs-8080
CID 16212738
1-Ethyl-2,3,3-trimethyl-3H-indolium Iodide
CID 9995814

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene?
The IUPAC name of (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene (CID 42618430) is (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene.
What is the SMILES notation for (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene?
The canonical SMILES for (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene is CC1(C)C2=[N+](CCCCCCCCCCCCN3/C(=C/C=C/C=C/C=C/2)C(C)(C)c2ccccc23)c2ccccc21.
What is the InChIKey of (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene?
The InChIKey is AJAFFXKIFYBHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N2/c1-38(2)32-24-18-20-26-34(32)40-30-22-14-9-7-5-6-8-10-15-23-31-41-35-27-21-19-25-33(35)39(3,4)37(41)29-17-13-11-12-16-28-36(38)40/h11-13,16-21,24-29H,5-10,14-15,22-23,30-31H2,1-4H3/q+1.
What are the key properties of (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene?
(1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene has a molecular weight of 547.85 g/mol, XLogP of 10.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E)-10,10,37,37-tetramethyl-30-aza-17-azoniapentacyclo[28.7.0.09,17.011,16.031,36]heptatriaconta-1,3,5,7,9(17),11,13,15,31,33,35-undecaene is sourced from PubChem (CID 42618430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).