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

C48H57NO6 — CID 122227443

IUPAC11-(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
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C48H57NO6/c1-3-5-7-9-11-13-15-17-19-21-29-49(30-22-20-18-16-14-12-10-8-6-4-2)39-31-38-42-37(47(52)55-48(38)53)27-24-33-32-23-26-35-41-36(46(51)54-45(35)50)28-25-34(40(32)41)43(39)44(33)42/h23-28,31H,3-22,29-30H2,1-2H3
InChIKeyAVAICKBJGDENHD-UHFFFAOYSA-N
MW743.98 g/mol
LogP13.01
Rot. Bonds23

About 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

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 (PubChem CID 122227443) has the molecular formula C48H57NO6 and a molecular weight of 743.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID122227443
Molecular FormulaC48H57NO6
Molecular Weight743.98 g/mol
Exact Mass743.42
IUPAC Name11-(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
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C48H57NO6/c1-3-5-7-9-11-13-15-17-19-21-29-49(30-22-20-18-16-14-12-10-8-6-4-2)39-31-38-42-37(47(52)55-48(38)53)27-24-33-32-23-26-35-41-36(46(51)54-45(35)50)28-25-34(40(32)41)43(39)44(33)42/h23-28,31H,3-22,29-30H2,1-2H3
InChIKeyAVAICKBJGDENHD-UHFFFAOYSA-N
XLogP13.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.98
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
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
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
6-(dioctylamino)-3H-2-benzofuran-1-one
CID 56614723
5-(dipentylamino)-2,3-dihydrophthalazine-1,4-dione
CID 10403545
3,12-dibromo-5,7-dimethyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-15,17-dione
CID 89125651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O.
What is the InChIKey of 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?
The InChIKey is AVAICKBJGDENHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57NO6/c1-3-5-7-9-11-13-15-17-19-21-29-49(30-22-20-18-16-14-12-10-8-6-4-2)39-31-38-42-37(47(52)55-48(38)53)27-24-33-32-23-26-35-41-36(46(51)54-45(35)50)28-25-34(40(32)41)43(39)44(33)42/h23-28,31H,3-22,29-30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 743.98 g/mol, XLogP of 13.01, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122227443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).