3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C32H30NO2+ — CID 168733617

IUPAC3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1ccc2c(C)c3c(c(C)c2c1)-c1c2c(cc4c(C5CCOCC5)cccc4c2cc[n+]1C)O3
InChIInChI=1S/C32H30NO2/c1-18-8-9-22-20(3)32-29(19(2)26(22)16-18)31-30-25(10-13-33(31)4)24-7-5-6-23(21-11-14-34-15-12-21)27(24)17-28(30)35-32/h5-10,13,16-17,21H,11-12,14-15H2,1-4H3/q+1
InChIKeyGSXJWVVJYUWJRJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP7.56
Rot. Bonds1

About 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733617) has the molecular formula C32H30NO2+ and a molecular weight of 460.60 g/mol. Its IUPAC name is 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
PubChem CID168733617
Molecular FormulaC32H30NO2+
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1ccc2c(C)c3c(c(C)c2c1)-c1c2c(cc4c(C5CCOCC5)cccc4c2cc[n+]1C)O3
InChIInChI=1S/C32H30NO2/c1-18-8-9-22-20(3)32-29(19(2)26(22)16-18)31-30-25(10-13-33(31)4)24-7-5-6-23(21-11-14-34-15-12-21)27(24)17-28(30)35-32/h5-10,13,16-17,21H,11-12,14-15H2,1-4H3/q+1
InChIKeyGSXJWVVJYUWJRJ-UHFFFAOYSA-N
XLogP7.56
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168733617) is 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1ccc2c(C)c3c(c(C)c2c1)-c1c2c(cc4c(C5CCOCC5)cccc4c2cc[n+]1C)O3.
What is the InChIKey of 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The InChIKey is GSXJWVVJYUWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30NO2/c1-18-8-9-22-20(3)32-29(19(2)26(22)16-18)31-30-25(10-13-33(31)4)24-7-5-6-23(21-11-14-34-15-12-21)27(24)17-28(30)35-32/h5-10,13,16-17,21H,11-12,14-15H2,1-4H3/q+1.
What are the key properties of 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 460.60 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,10,24-tetramethyl-16-(oxan-4-yl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).