3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate

C46H43N4O3+ — CID 171416469

IUPAC3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate
SMILESCc1cccc(C)c1C1=c2ccc3c4c5c(cc3c2Oc2c1ccc1cc(/N=N/c3ccc(N(C)CCCOC=O)cc3)ccc21)CCC[N+]=5CCC4
InChIInChI=1S/C46H43N4O3/c1-29-8-4-9-30(2)42(29)43-39-18-12-31-26-34(48-47-33-13-16-35(17-14-33)49(3)22-7-25-52-28-51)15-19-36(31)45(39)53-46-40(43)21-20-37-38-11-6-24-50-23-5-10-32(44(38)50)27-41(37)46/h4,8-9,12-21,26-28H,5-7,10-11,22-25H2,1-3H3/q+1
InChIKeyJGJMRLGDSSUGAX-UHFFFAOYSA-N
MW699.87 g/mol
LogP8.76
Rot. Bonds9

About 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate

3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate (PubChem CID 171416469) has the molecular formula C46H43N4O3+ and a molecular weight of 699.87 g/mol. Its IUPAC name is 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate.

Molecular Properties

Compound Name3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate
PubChem CID171416469
Molecular FormulaC46H43N4O3+
Molecular Weight699.87 g/mol
Exact Mass699.33
IUPAC Name3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate
SMILESCc1cccc(C)c1C1=c2ccc3c4c5c(cc3c2Oc2c1ccc1cc(/N=N/c3ccc(N(C)CCCOC=O)cc3)ccc21)CCC[N+]=5CCC4
InChIInChI=1S/C46H43N4O3/c1-29-8-4-9-30(2)42(29)43-39-18-12-31-26-34(48-47-33-13-16-35(17-14-33)49(3)22-7-25-52-28-51)15-19-36(31)45(39)53-46-40(43)21-20-37-38-11-6-24-50-23-5-10-32(44(38)50)27-41(37)46/h4,8-9,12-21,26-28H,5-7,10-11,22-25H2,1-3H3/q+1
InChIKeyJGJMRLGDSSUGAX-UHFFFAOYSA-N
XLogP8.76
TPSA66.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate?
The IUPAC name of 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate (CID 171416469) is 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate.
What is the SMILES notation for 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate?
The canonical SMILES for 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate is Cc1cccc(C)c1C1=c2ccc3c4c5c(cc3c2Oc2c1ccc1cc(/N=N/c3ccc(N(C)CCCOC=O)cc3)ccc21)CCC[N+]=5CCC4.
What is the InChIKey of 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate?
The InChIKey is JGJMRLGDSSUGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N4O3/c1-29-8-4-9-30(2)42(29)43-39-18-12-31-26-34(48-47-33-13-16-35(17-14-33)49(3)22-7-25-52-28-51)15-19-36(31)45(39)53-46-40(43)21-20-37-38-11-6-24-50-23-5-10-32(44(38)50)27-41(37)46/h4,8-9,12-21,26-28H,5-7,10-11,22-25H2,1-3H3/q+1.
What are the key properties of 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate?
3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate has a molecular weight of 699.87 g/mol, XLogP of 8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(2,6-dimethylphenyl)-17-oxa-25-azoniaheptacyclo[19.7.1.02,19.05,18.07,16.010,15.025,29]nonacosa-1,3,5,7(16),8,10(15),11,13,18,20,25(29)-undecaen-12-yl]diazenyl]-N-methylanilino]propyl formate is sourced from PubChem (CID 171416469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).