4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol

C54H66NO2+ — CID 11216665

IUPAC4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
SMILESCCCCCCCCCC[N+]1(CCCCCCCCCC)Cc2c(-c3ccc(O)cc3)cc3ccccc3c2-c2c(c(-c3ccc(O)cc3)cc3ccccc23)C1
InChIInChI=1S/C54H65NO2/c1-3-5-7-9-11-13-15-21-35-55(36-22-16-14-12-10-8-6-4-2)39-51-49(41-27-31-45(56)32-28-41)37-43-23-17-19-25-47(43)53(51)54-48-26-20-18-24-44(48)38-50(52(54)40-55)42-29-33-46(57)34-30-42/h17-20,23-34,37-38H,3-16,21-22,35-36,39-40H2,1-2H3,(H-,56,57)/p+1
InChIKeySUEQYTPRVXWMFU-UHFFFAOYSA-O
MW761.13 g/mol
LogP15.52
Rot. Bonds20

About 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol

4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol (PubChem CID 11216665) has the molecular formula C54H66NO2+ and a molecular weight of 761.13 g/mol. Its IUPAC name is 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol.

Molecular Properties

Compound Name4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
PubChem CID11216665
Molecular FormulaC54H66NO2+
Molecular Weight761.13 g/mol
Exact Mass760.51
IUPAC Name4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
SMILESCCCCCCCCCC[N+]1(CCCCCCCCCC)Cc2c(-c3ccc(O)cc3)cc3ccccc3c2-c2c(c(-c3ccc(O)cc3)cc3ccccc23)C1
InChIInChI=1S/C54H65NO2/c1-3-5-7-9-11-13-15-21-35-55(36-22-16-14-12-10-8-6-4-2)39-51-49(41-27-31-45(56)32-28-41)37-43-23-17-19-25-47(43)53(51)54-48-26-20-18-24-44(48)38-50(52(54)40-55)42-29-33-46(57)34-30-42/h17-20,23-34,37-38H,3-16,21-22,35-36,39-40H2,1-2H3,(H-,56,57)/p+1
InChIKeySUEQYTPRVXWMFU-UHFFFAOYSA-O
XLogP15.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.13
LogP ≤ 515.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol with MolForge

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Related Compounds

13,13-dibutyl-10,16-bis(4-phenylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 11228121
13,13-dibutyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159201858
13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11297316
13,13-dibutyl-10,16-bis[4-(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159582930
13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 158038818
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 58321082
13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene
CID 163464146
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281
1-(3,5-dibutyl-4-hydroxyphenyl)naphthalen-2-ol
CID 142599446
4-[10-[4-(4-dodecylphenyl)phenyl]anthracen-9-yl]phenol
CID 153328373
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646

Frequently Asked Questions

What is the IUPAC name of 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol?
The IUPAC name of 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol (CID 11216665) is 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol.
What is the SMILES notation for 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol?
The canonical SMILES for 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol is CCCCCCCCCC[N+]1(CCCCCCCCCC)Cc2c(-c3ccc(O)cc3)cc3ccccc3c2-c2c(c(-c3ccc(O)cc3)cc3ccccc23)C1.
What is the InChIKey of 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol?
The InChIKey is SUEQYTPRVXWMFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H65NO2/c1-3-5-7-9-11-13-15-21-35-55(36-22-16-14-12-10-8-6-4-2)39-51-49(41-27-31-45(56)32-28-41)37-43-23-17-19-25-47(43)53(51)54-48-26-20-18-24-44(48)38-50(52(54)40-55)42-29-33-46(57)34-30-42/h17-20,23-34,37-38H,3-16,21-22,35-36,39-40H2,1-2H3,(H-,56,57)/p+1.
What are the key properties of 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol?
4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol has a molecular weight of 761.13 g/mol, XLogP of 15.52, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol is sourced from PubChem (CID 11216665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).