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

C36H33NO6 — CID 122227442

IUPAC11-(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
SMILESCCCCCCN(CCCCCC)c1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C36H33NO6/c1-3-5-7-9-17-37(18-10-8-6-4-2)27-19-26-30-25(35(40)43-36(26)41)15-12-21-20-11-14-23-29-24(34(39)42-33(23)38)16-13-22(28(20)29)31(27)32(21)30/h11-16,19H,3-10,17-18H2,1-2H3
InChIKeyKXUZAFZSYCALGU-UHFFFAOYSA-N
MW575.66 g/mol
LogP8.33
Rot. Bonds11

About 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

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 (PubChem CID 122227442) has the molecular formula C36H33NO6 and a molecular weight of 575.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID122227442
Molecular FormulaC36H33NO6
Molecular Weight575.66 g/mol
Exact Mass575.23
IUPAC Name11-(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
SMILESCCCCCCN(CCCCCC)c1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C36H33NO6/c1-3-5-7-9-17-37(18-10-8-6-4-2)27-19-26-30-25(35(40)43-36(26)41)15-12-21-20-11-14-23-29-24(34(39)42-33(23)38)16-13-22(28(20)29)31(27)32(21)30/h11-16,19H,3-10,17-18H2,1-2H3
InChIKeyKXUZAFZSYCALGU-UHFFFAOYSA-N
XLogP8.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 58.33
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN(CCCCCC)c1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O.
What is the InChIKey of 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?
The InChIKey is KXUZAFZSYCALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO6/c1-3-5-7-9-17-37(18-10-8-6-4-2)27-19-26-30-25(35(40)43-36(26)41)15-12-21-20-11-14-23-29-24(34(39)42-33(23)38)16-13-22(28(20)29)31(27)32(21)30/h11-16,19H,3-10,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 575.66 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122227442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).