21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene

C34H49N2+ — CID 123315404

IUPAC21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene
SMILESC=CC1(CC)C2C(C)C(CC=CCC2C(C)C)c2cccc3c2C12CC2(CC)C1N(C)C=C[N+]31CC
InChIInChI=1S/C34H49N2/c1-9-32(10-2)29-24(7)26(17-14-13-16-25(29)23(5)6)27-18-15-19-28-30(27)34(32)22-33(34,11-3)31-35(8)20-21-36(28,31)12-4/h9,13-15,18-21,23-26,29,31H,1,10-12,16-17,22H2,2-8H3/q+1
InChIKeyOXIGHEXGOLLZFE-UHFFFAOYSA-N
MW485.78 g/mol
LogP8.36
Rot. Bonds5

About 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene

21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene (PubChem CID 123315404) has the molecular formula C34H49N2+ and a molecular weight of 485.78 g/mol. Its IUPAC name is 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene.

Molecular Properties

Compound Name21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene
PubChem CID123315404
Molecular FormulaC34H49N2+
Molecular Weight485.78 g/mol
Exact Mass485.39
IUPAC Name21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene
SMILESC=CC1(CC)C2C(C)C(CC=CCC2C(C)C)c2cccc3c2C12CC2(CC)C1N(C)C=C[N+]31CC
InChIInChI=1S/C34H49N2/c1-9-32(10-2)29-24(7)26(17-14-13-16-25(29)23(5)6)27-18-15-19-28-30(27)34(32)22-33(34,11-3)31-35(8)20-21-36(28,31)12-4/h9,13-15,18-21,23-26,29,31H,1,10-12,16-17,22H2,2-8H3/q+1
InChIKeyOXIGHEXGOLLZFE-UHFFFAOYSA-N
XLogP8.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene?
The IUPAC name of 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene (CID 123315404) is 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene.
What is the SMILES notation for 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene?
The canonical SMILES for 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene is C=CC1(CC)C2C(C)C(CC=CCC2C(C)C)c2cccc3c2C12CC2(CC)C1N(C)C=C[N+]31CC.
What is the InChIKey of 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene?
The InChIKey is OXIGHEXGOLLZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N2/c1-9-32(10-2)29-24(7)26(17-14-13-16-25(29)23(5)6)27-18-15-19-28-30(27)34(32)22-33(34,11-3)31-35(8)20-21-36(28,31)12-4/h9,13-15,18-21,23-26,29,31H,1,10-12,16-17,22H2,2-8H3/q+1.
What are the key properties of 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene?
21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene has a molecular weight of 485.78 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethenyl-3,8,21-triethyl-5,23-dimethyl-19-propan-2-yl-5-aza-8-azoniahexacyclo[11.8.1.114,20.01,3.04,8.09,22]tricosa-6,9,11,13(22),16-pentaene is sourced from PubChem (CID 123315404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).