3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene

C29H26N+ — CID 147014653

IUPAC3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene
SMILESCc1ccc2c3c1-c1cc(cc[n+]1C)-c1cccc(c1)CCCc1cccc-2c1C3
InChIInChI=1S/C29H26N/c1-19-12-13-25-24-11-5-9-21-8-3-6-20-7-4-10-22(16-20)23-14-15-30(2)28(17-23)29(19)27(25)18-26(21)24/h4-5,7,9-17H,3,6,8,18H2,1-2H3/q+1
InChIKeyWDDDFAIMNYEVOB-UHFFFAOYSA-N
MW388.53 g/mol
LogP6.21
Rot. Bonds

About 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene

3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene (PubChem CID 147014653) has the molecular formula C29H26N+ and a molecular weight of 388.53 g/mol. Its IUPAC name is 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene.

Molecular Properties

Compound Name3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene
PubChem CID147014653
Molecular FormulaC29H26N+
Molecular Weight388.53 g/mol
Exact Mass388.21
IUPAC Name3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene
SMILESCc1ccc2c3c1-c1cc(cc[n+]1C)-c1cccc(c1)CCCc1cccc-2c1C3
InChIInChI=1S/C29H26N/c1-19-12-13-25-24-11-5-9-21-8-3-6-20-7-4-10-22(16-20)23-14-15-30(2)28(17-23)29(19)27(25)18-26(21)24/h4-5,7,9-17H,3,6,8,18H2,1-2H3/q+1
InChIKeyWDDDFAIMNYEVOB-UHFFFAOYSA-N
XLogP6.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene?
The IUPAC name of 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene (CID 147014653) is 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene.
What is the SMILES notation for 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene?
The canonical SMILES for 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene is Cc1ccc2c3c1-c1cc(cc[n+]1C)-c1cccc(c1)CCCc1cccc-2c1C3.
What is the InChIKey of 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene?
The InChIKey is WDDDFAIMNYEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N/c1-19-12-13-25-24-11-5-9-21-8-3-6-20-7-4-10-22(16-20)23-14-15-30(2)28(17-23)29(19)27(25)18-26(21)24/h4-5,7,9-17H,3,6,8,18H2,1-2H3/q+1.
What are the key properties of 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene?
3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene has a molecular weight of 388.53 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene is sourced from PubChem (CID 147014653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).