(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene

C34H52NO2+ — CID 102108484

IUPAC(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene
SMILESC1=C\CCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCC/1
InChIInChI=1S/C34H51NO2/c1-2-4-6-8-10-12-14-16-26-37-30-34-23-19-32(20-24-34)28-35-27-31-17-21-33(22-18-31)29-36-25-15-13-11-9-7-5-3-1/h1-2,17-24,35H,3-16,25-30H2/p+1/b2-1-
InChIKeyMGVQDZJOACCXHY-UPHRSURJSA-O
MW506.80 g/mol
LogP8.01
Rot. Bonds

About (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene

(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene (PubChem CID 102108484) has the molecular formula C34H52NO2+ and a molecular weight of 506.80 g/mol. Its IUPAC name is (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene.

Molecular Properties

Compound Name(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene
PubChem CID102108484
Molecular FormulaC34H52NO2+
Molecular Weight506.80 g/mol
Exact Mass506.40
IUPAC Name(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene
SMILESC1=C\CCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCC/1
InChIInChI=1S/C34H51NO2/c1-2-4-6-8-10-12-14-16-26-37-30-34-23-19-32(20-24-34)28-35-27-31-17-21-33(22-18-31)29-36-25-15-13-11-9-7-5-3-1/h1-2,17-24,35H,3-16,25-30H2/p+1/b2-1-
InChIKeyMGVQDZJOACCXHY-UPHRSURJSA-O
XLogP8.01
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene?
The IUPAC name of (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene (CID 102108484) is (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene.
What is the SMILES notation for (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene?
The canonical SMILES for (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene is C1=C\CCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCC/1.
What is the InChIKey of (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene?
The InChIKey is MGVQDZJOACCXHY-UPHRSURJSA-O. The full InChI is InChI=1S/C34H51NO2/c1-2-4-6-8-10-12-14-16-26-37-30-34-23-19-32(20-24-34)28-35-27-31-17-21-33(22-18-31)29-36-25-15-13-11-9-7-5-3-1/h1-2,17-24,35H,3-16,25-30H2/p+1/b2-1-.
What are the key properties of (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene?
(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene has a molecular weight of 506.80 g/mol, XLogP of 8.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene is sourced from PubChem (CID 102108484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).