14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]

C43H24N2O2+2 — CID 123935164

IUPAC14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
SMILESc1ccc2c(c1)ccc1[n+]2C2(c3ccc4c(oc5ccccc54)c3-1)c1ccc3c(oc4ccccc43)c1-c1ccc3ccccc3[n+]12
InChIInChI=1S/C43H24N2O2/c1-5-13-33-25(9-1)17-23-35-39-31(21-19-29-27-11-3-7-15-37(27)46-41(29)39)43(44(33)35)32-22-20-30-28-12-4-8-16-38(28)47-42(30)40(32)36-24-18-26-10-2-6-14-34(26)45(36)43/h1-24H/q+2
InChIKeyJALKSJODRJDPSR-UHFFFAOYSA-N
MW600.68 g/mol
LogP9.63
Rot. Bonds

About 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]

14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene] (PubChem CID 123935164) has the molecular formula C43H24N2O2+2 and a molecular weight of 600.68 g/mol. Its IUPAC name is 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene].

Molecular Properties

Compound Name14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
PubChem CID123935164
Molecular FormulaC43H24N2O2+2
Molecular Weight600.68 g/mol
Exact Mass600.18
IUPAC Name14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
SMILESc1ccc2c(c1)ccc1[n+]2C2(c3ccc4c(oc5ccccc54)c3-1)c1ccc3c(oc4ccccc43)c1-c1ccc3ccccc3[n+]12
InChIInChI=1S/C43H24N2O2/c1-5-13-33-25(9-1)17-23-35-39-31(21-19-29-27-11-3-7-15-37(27)46-41(29)39)43(44(33)35)32-22-20-30-28-12-4-8-16-38(28)47-42(30)40(32)36-24-18-26-10-2-6-14-34(26)45(36)43/h1-24H/q+2
InChIKeyJALKSJODRJDPSR-UHFFFAOYSA-N
XLogP9.63
TPSA34.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene] with MolForge

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Related Compounds

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CID 58261464
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CID 118564981
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CID 121477118
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CID 122426775
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CID 138569699
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32-oxaheptacyclo[20.11.0.02,7.09,14.015,20.025,33.026,31]tritriaconta-1(22),2,4,6,9,11,13,15,17,19,23,25(33),26,28,30-pentadecaene
CID 155110020

Frequently Asked Questions

What is the IUPAC name of 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]?
The IUPAC name of 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene] (CID 123935164) is 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene].
What is the SMILES notation for 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]?
The canonical SMILES for 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene] is c1ccc2c(c1)ccc1[n+]2C2(c3ccc4c(oc5ccccc54)c3-1)c1ccc3c(oc4ccccc43)c1-c1ccc3ccccc3[n+]12.
What is the InChIKey of 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]?
The InChIKey is JALKSJODRJDPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N2O2/c1-5-13-33-25(9-1)17-23-35-39-31(21-19-29-27-11-3-7-15-37(27)46-41(29)39)43(44(33)35)32-22-20-30-28-12-4-8-16-38(28)47-42(30)40(32)36-24-18-26-10-2-6-14-34(26)45(36)43/h1-24H/q+2.
What are the key properties of 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]?
14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene] has a molecular weight of 600.68 g/mol, XLogP of 9.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene] is sourced from PubChem (CID 123935164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).