6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C54H50N12O8+2 — CID 90992865

IUPAC6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESC[n+]1ccn(CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCn2cc[n+](C)c2)C4=O)c1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O
InChIInChI=1S/C28H28N6O4.C26H22N6O4/c1-29-13-15-31(17-29)9-3-11-33-25(35)19-5-7-21-24-22(8-6-20(23(19)24)26(33)36)28(38)34(27(21)37)12-4-10-32-16-14-30(2)18-32;33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29/h5-8,13-18H,3-4,9-12H2,1-2H3;3-8,13-16H,1-2,9-12H2/q+2;
InChIKeyHYUSYCQOGJWJBO-UHFFFAOYSA-N
MW995.07 g/mol
LogP4.07
Rot. Bonds16

About 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 90992865) has the molecular formula C54H50N12O8+2 and a molecular weight of 995.07 g/mol. Its IUPAC name is 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID90992865
Molecular FormulaC54H50N12O8+2
Molecular Weight995.07 g/mol
Exact Mass994.39
IUPAC Name6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESC[n+]1ccn(CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCn2cc[n+](C)c2)C4=O)c1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O
InChIInChI=1S/C28H28N6O4.C26H22N6O4/c1-29-13-15-31(17-29)9-3-11-33-25(35)19-5-7-21-24-22(8-6-20(23(19)24)26(33)36)28(38)34(27(21)37)12-4-10-32-16-14-30(2)18-32;33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29/h5-8,13-18H,3-4,9-12H2,1-2H3;3-8,13-16H,1-2,9-12H2/q+2;
InChIKeyHYUSYCQOGJWJBO-UHFFFAOYSA-N
XLogP4.07
TPSA202.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.07
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2,7-Bis(3-(1h-imidazol-1-yl)propyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone
CID 10116797
6,13-Bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 139148419
bis(6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);tetrabromide;tetrahydrate
CID 139176247
bis(6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);tetrachloride;tetrahydrate
CID 139176249
bis(6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);tetraperchlorate
CID 139176252
bis(6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);hydrogen phosphate;dihydrate
CID 139176253
Bis(acetonitrile);cobalt(2+);tetrakis(2-(3-imidazol-1-ylpropyl)benzo[de]isoquinoline-1,3-dione);diisothiocyanate
CID 168344512
ZINC;bis(2-(3-imidazol-1-ylpropyl)benzo[de]isoquinoline-1,3-dione);diisothiocyanate
CID 168344513
cadmium(2+);bis(N,N-dimethylformamide);tris(2-(3-imidazol-1-ylpropyl)benzo[de]isoquinoline-1,3-dione);diisothiocyanate
CID 168344514
Bis(acetonitrile);tetrakis(2-(3-imidazol-1-ylpropyl)benzo[de]isoquinoline-1,3-dione);manganese(2+);diisothiocyanate
CID 168344515
7-(7-Imidazol-1-ylpentadecan-8-yl)-18-pentadecan-8-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 16071086
7,18-Bis(7-imidazol-1-ylpentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 16071087

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 90992865) is 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is C[n+]1ccn(CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCn2cc[n+](C)c2)C4=O)c1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCn1ccnc1)C(=O)N(CCCn1ccnc1)C3=O.
What is the InChIKey of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is HYUSYCQOGJWJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4.C26H22N6O4/c1-29-13-15-31(17-29)9-3-11-33-25(35)19-5-7-21-24-22(8-6-20(23(19)24)26(33)36)28(38)34(27(21)37)12-4-10-32-16-14-30(2)18-32;33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29/h5-8,13-18H,3-4,9-12H2,1-2H3;3-8,13-16H,1-2,9-12H2/q+2;.
What are the key properties of 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 995.07 g/mol, XLogP of 4.07, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 90992865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).