22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene

C27H17N10+ — CID 136679465

IUPAC22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene
SMILESC[n+]1[nH]c2nc1/N=C1/N=C(/N=c3\[nH]/c(c4ccccc34)=N/C3=N/C(=N/2)c2ccccc23)c2ccccc21
InChIInChI=1S/C27H16N10/c1-37-27-34-25-19-13-7-5-11-17(19)23(32-25)30-21-15-9-3-2-8-14(15)20(28-21)29-22-16-10-4-6-12-18(16)24(31-22)33-26(35-27)36-37/h2-13H,1H3,(H,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyVQLQTCXYZJDIHE-UHFFFAOYSA-O
MW481.50 g/mol
LogP2.35
Rot. Bonds

About 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene

22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene (PubChem CID 136679465) has the molecular formula C27H17N10+ and a molecular weight of 481.50 g/mol. Its IUPAC name is 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene.

Molecular Properties

Compound Name22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene
PubChem CID136679465
Molecular FormulaC27H17N10+
Molecular Weight481.50 g/mol
Exact Mass481.16
IUPAC Name22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene
SMILESC[n+]1[nH]c2nc1/N=C1/N=C(/N=c3\[nH]/c(c4ccccc34)=N/C3=N/C(=N/2)c2ccccc23)c2ccccc21
InChIInChI=1S/C27H16N10/c1-37-27-34-25-19-13-7-5-11-17(19)23(32-25)30-21-15-9-3-2-8-14(15)20(28-21)29-22-16-10-4-6-12-18(16)24(31-22)33-26(35-27)36-37/h2-13H,1H3,(H,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyVQLQTCXYZJDIHE-UHFFFAOYSA-O
XLogP2.35
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene with MolForge

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Related Compounds

(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene
CID 177400757
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,35-nonadecaene
CID 172952164
(1Z,11Z,28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,31,33,35-octadecaene
CID 135963044
(10Z,20Z,28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,31,33,35-octadecaene
CID 135691305
29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene
CID 136636388
CID 172514731
CID 172514731
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 135437216
(1Z,19Z,29Z)-2,11,20,37,38,39,40-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),11,13,15,17,19,22,24,26,28(38),29,31,33,35-octadecaene
CID 164823751
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid
CID 172973543
(10Z,20Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31,33,35-octadecaene
CID 135475346
2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
CID 173482623
3-methyl-4-naphthalen-1-ylpyridine
CID 12872900

Frequently Asked Questions

What is the IUPAC name of 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene?
The IUPAC name of 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene (CID 136679465) is 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene.
What is the SMILES notation for 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene?
The canonical SMILES for 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene is C[n+]1[nH]c2nc1/N=C1/N=C(/N=c3\[nH]/c(c4ccccc34)=N/C3=N/C(=N/2)c2ccccc23)c2ccccc21.
What is the InChIKey of 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene?
The InChIKey is VQLQTCXYZJDIHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H16N10/c1-37-27-34-25-19-13-7-5-11-17(19)23(32-25)30-21-15-9-3-2-8-14(15)20(28-21)29-22-16-10-4-6-12-18(16)24(31-22)33-26(35-27)36-37/h2-13H,1H3,(H,28,29,30,31,32,33,34,35,36)/p+1.
What are the key properties of 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene?
22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene has a molecular weight of 481.50 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene is sourced from PubChem (CID 136679465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).