31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene

C31H22NO+ — CID 58049987

IUPAC31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4cc5ccccc5cc4c1c2-3
InChIInChI=1S/C31H22NO/c1-31(2)28-24-13-20-9-5-3-7-18(20)11-22(24)15-26-27(28)30-29(31)25-14-21-10-6-4-8-19(21)12-23(25)16-32(30)17-33-26/h3-16H,17H2,1-2H3/q+1
InChIKeyQZRWZAVTAVXPKP-UHFFFAOYSA-N
MW424.52 g/mol
LogP7.24
Rot. Bonds

About 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene

31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene (PubChem CID 58049987) has the molecular formula C31H22NO+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene
PubChem CID58049987
Molecular FormulaC31H22NO+
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4cc5ccccc5cc4c1c2-3
InChIInChI=1S/C31H22NO/c1-31(2)28-24-13-20-9-5-3-7-18(20)11-22(24)15-26-27(28)30-29(31)25-14-21-10-6-4-8-19(21)12-23(25)16-32(30)17-33-26/h3-16H,17H2,1-2H3/q+1
InChIKeyQZRWZAVTAVXPKP-UHFFFAOYSA-N
XLogP7.24
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene (CID 58049987) is 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene is CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4cc5ccccc5cc4c1c2-3.
What is the InChIKey of 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene?
The InChIKey is QZRWZAVTAVXPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO/c1-31(2)28-24-13-20-9-5-3-7-18(20)11-22(24)15-26-27(28)30-29(31)25-14-21-10-6-4-8-19(21)12-23(25)16-32(30)17-33-26/h3-16H,17H2,1-2H3/q+1.
What are the key properties of 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene?
31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene has a molecular weight of 424.52 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 58049987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).