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 sulfate;dihydrate

C26H30N6O14S2 — CID 139176250

IUPAC6,13-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 sulfate;dihydrate
SMILESO.O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C26H22N6O4.2H2O4S.2H2O/c33-23-17-3-5-19-22-20(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;2*1-5(2,3)4;;/h3-8,13-16H,1-2,9-12H2;2*(H2,1,2,3,4);2*1H2
InChIKeyKRVHASYYAKZYNI-UHFFFAOYSA-N
MW714.69 g/mol
LogP-2.20
Rot. Bonds8

About 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 sulfate;dihydrate

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 sulfate;dihydrate (PubChem CID 139176250) has the molecular formula C26H30N6O14S2 and a molecular weight of 714.69 g/mol. Its IUPAC name is 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 sulfate;dihydrate.

Molecular Properties

Compound Name6,13-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 sulfate;dihydrate
PubChem CID139176250
Molecular FormulaC26H30N6O14S2
Molecular Weight714.69 g/mol
Exact Mass714.13
IUPAC Name6,13-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 sulfate;dihydrate
SMILESO.O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C26H22N6O4.2H2O4S.2H2O/c33-23-17-3-5-19-22-20(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;2*1-5(2,3)4;;/h3-8,13-16H,1-2,9-12H2;2*(H2,1,2,3,4);2*1H2
InChIKeyKRVHASYYAKZYNI-UHFFFAOYSA-N
XLogP-2.20
TPSA331.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.69
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 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 sulfate;dihydrate with MolForge

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Related Compounds

15-(1H-imidazol-2-yl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10267564
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide
CID 11766543
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
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;methyl sulfate
CID 139176251
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
ZINC;bis(2-(3-imidazol-1-ylpropyl)benzo[de]isoquinoline-1,3-dione);diisothiocyanate
CID 168344513
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
2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 11656138

Frequently Asked Questions

What is the IUPAC name of 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 sulfate;dihydrate?
The IUPAC name of 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 sulfate;dihydrate (CID 139176250) is 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 sulfate;dihydrate.
What is the SMILES notation for 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 sulfate;dihydrate?
The canonical SMILES for 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 sulfate;dihydrate is O.O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of 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 sulfate;dihydrate?
The InChIKey is KRVHASYYAKZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4.2H2O4S.2H2O/c33-23-17-3-5-19-22-20(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;2*1-5(2,3)4;;/h3-8,13-16H,1-2,9-12H2;2*(H2,1,2,3,4);2*1H2.
What are the key properties of 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 sulfate;dihydrate?
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 sulfate;dihydrate has a molecular weight of 714.69 g/mol, XLogP of -2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 sulfate;dihydrate is sourced from PubChem (CID 139176250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).