18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione

C28H18NO5+ — CID 22886231

IUPAC18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione
SMILESCCCC[N+]1=C(O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c73)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C28H17NO5/c1-2-3-12-29-25(30)17-8-4-13-15-6-10-19-24-20(28(33)34-27(19)32)11-7-16(22(15)24)14-5-9-18(26(29)31)23(17)21(13)14/h4-11H,2-3,12H2,1H3/p+1
InChIKeyBSBKILIPEXOKTC-UHFFFAOYSA-O
MW448.45 g/mol
LogP5.32
Rot. Bonds3

About 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione

18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione (PubChem CID 22886231) has the molecular formula C28H18NO5+ and a molecular weight of 448.45 g/mol. Its IUPAC name is 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione.

Molecular Properties

Compound Name18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione
PubChem CID22886231
Molecular FormulaC28H18NO5+
Molecular Weight448.45 g/mol
Exact Mass448.12
IUPAC Name18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione
SMILESCCCC[N+]1=C(O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c73)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C28H17NO5/c1-2-3-12-29-25(30)17-8-4-13-15-6-10-19-24-20(28(33)34-27(19)32)11-7-16(22(15)24)14-5-9-18(26(29)31)23(17)21(13)14/h4-11H,2-3,12H2,1H3/p+1
InChIKeyBSBKILIPEXOKTC-UHFFFAOYSA-O
XLogP5.32
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione with MolForge

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Related Compounds

19-hydroxy-18-pentyl-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione
CID 22886230
15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
CID 163590088
11-(didodecylamino)-7,18-dioxaheptacyclo[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 122227443
11-(dihexylamino)-7,18-dioxaheptacyclo[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 122227442
7-oxaheptacyclo[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 21133094
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-dihexyl-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 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,18-diheptyl-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;ethane
CID 156899689
18-(2-hydroxyethyl)-7-oxa-18-azaheptacyclo[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 13107305
7,18-dibutyl-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 139206036
bis(7-methyl-18-pentyl-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);pentane
CID 158650735

Frequently Asked Questions

What is the IUPAC name of 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione?
The IUPAC name of 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione (CID 22886231) is 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione.
What is the SMILES notation for 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione?
The canonical SMILES for 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione is CCCC[N+]1=C(O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c73)C1=O)c64)C(=O)OC5=O.
What is the InChIKey of 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione?
The InChIKey is BSBKILIPEXOKTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H17NO5/c1-2-3-12-29-25(30)17-8-4-13-15-6-10-19-24-20(28(33)34-27(19)32)11-7-16(22(15)24)14-5-9-18(26(29)31)23(17)21(13)14/h4-11H,2-3,12H2,1H3/p+1.
What are the key properties of 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione?
18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione has a molecular weight of 448.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-butyl-19-hydroxy-7-oxa-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,18,20(24),21,25-undecaene-6,8,17-trione is sourced from PubChem (CID 22886231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).