5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine

C27H22N4O3+2 — CID 158569439

IUPAC5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine
SMILESCN(C)c1cc2[n+]3c(c1)-c1cc(N(C)C)cc4[n+]1C31c3c(cccc3O2)Oc2cccc(c21)O4
InChIInChI=1S/C27H22N4O3/c1-28(2)15-11-17-18-12-16(29(3)4)14-24-31(18)27-25-19(32-20-8-6-10-22(34-24)26(20)27)7-5-9-21(25)33-23(13-15)30(17)27/h5-14H,1-4H3/q+2
InChIKeyIUTZKMXMNLEFJP-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.99
Rot. Bonds2

About 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine

5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine (PubChem CID 158569439) has the molecular formula C27H22N4O3+2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine.

Molecular Properties

Compound Name5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine
PubChem CID158569439
Molecular FormulaC27H22N4O3+2
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine
SMILESCN(C)c1cc2[n+]3c(c1)-c1cc(N(C)C)cc4[n+]1C31c3c(cccc3O2)Oc2cccc(c21)O4
InChIInChI=1S/C27H22N4O3/c1-28(2)15-11-17-18-12-16(29(3)4)14-24-31(18)27-25-19(32-20-8-6-10-22(34-24)26(20)27)7-5-9-21(25)33-23(13-15)30(17)27/h5-14H,1-4H3/q+2
InChIKeyIUTZKMXMNLEFJP-UHFFFAOYSA-N
XLogP3.99
TPSA41.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine?
The IUPAC name of 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine (CID 158569439) is 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine.
What is the SMILES notation for 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine?
The canonical SMILES for 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine is CN(C)c1cc2[n+]3c(c1)-c1cc(N(C)C)cc4[n+]1C31c3c(cccc3O2)Oc2cccc(c21)O4.
What is the InChIKey of 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine?
The InChIKey is IUTZKMXMNLEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-28(2)15-11-17-18-12-16(29(3)4)14-24-31(18)27-25-19(32-20-8-6-10-22(34-24)26(20)27)7-5-9-21(25)33-23(13-15)30(17)27/h5-14H,1-4H3/q+2.
What are the key properties of 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine?
5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine has a molecular weight of 450.50 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine is sourced from PubChem (CID 158569439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).