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

C29H20NO5+ — CID 22886230

IUPAC19-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
SMILESCCCCC[N+]1=C(O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c73)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C29H19NO5/c1-2-3-4-13-30-26(31)18-9-5-14-16-7-11-20-25-21(29(34)35-28(20)33)12-8-17(23(16)25)15-6-10-19(27(30)32)24(18)22(14)15/h5-12H,2-4,13H2,1H3/p+1
InChIKeyDUWRXYNTPBABSK-UHFFFAOYSA-O
MW462.48 g/mol
LogP5.71
Rot. Bonds4

About 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

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 (PubChem CID 22886230) has the molecular formula C29H20NO5+ and a molecular weight of 462.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID22886230
Molecular FormulaC29H20NO5+
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC Name19-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
SMILESCCCCC[N+]1=C(O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c73)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C29H19NO5/c1-2-3-4-13-30-26(31)18-9-5-14-16-7-11-20-25-21(29(34)35-28(20)33)12-8-17(23(16)25)15-6-10-19(27(30)32)24(18)22(14)15/h5-12H,2-4,13H2,1H3/p+1
InChIKeyDUWRXYNTPBABSK-UHFFFAOYSA-O
XLogP5.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

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
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
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
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
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
7,22-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-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
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-methyl-18-tridecyl-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 59566460
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
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[N+]1=C(O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c73)C1=O)c64)C(=O)OC5=O.
What is the InChIKey of 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?
The InChIKey is DUWRXYNTPBABSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H19NO5/c1-2-3-4-13-30-26(31)18-9-5-14-16-7-11-20-25-21(29(34)35-28(20)33)12-8-17(23(16)25)15-6-10-19(27(30)32)24(18)22(14)15/h5-12H,2-4,13H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 462.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22886230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).