7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione

C48H60N4O4 — CID 136744122

IUPAC7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione
SMILESCCCCCCCC/N=c1\cc2c(=O)n(CCCC)c(=O)c3c/c(=N\CCCCCCCC)c4c5ccc6c(O)n(CCCC)c(O)c7ccc(c1c4c23)c5c76
InChIInChI=1S/C48H60N4O4/c1-5-9-13-15-17-19-25-49-37-29-35-41-36(48(56)52(47(35)55)28-12-8-4)30-38(50-26-20-18-16-14-10-6-2)43-32-22-24-34-40-33(45(53)51(46(34)54)27-11-7-3)23-21-31(39(32)40)42(37)44(41)43/h21-24,29-30,53-54H,5-20,25-28H2,1-4H3/b49-37+,50-38+
InChIKeyHPOQIWRTHBXYAN-RLJCTPROSA-N
MW757.03 g/mol
LogP10.78
Rot. Bonds20

About 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione

7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione (PubChem CID 136744122) has the molecular formula C48H60N4O4 and a molecular weight of 757.03 g/mol. Its IUPAC name is 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione.

Molecular Properties

Compound Name7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione
PubChem CID136744122
Molecular FormulaC48H60N4O4
Molecular Weight757.03 g/mol
Exact Mass756.46
IUPAC Name7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione
SMILESCCCCCCCC/N=c1\cc2c(=O)n(CCCC)c(=O)c3c/c(=N\CCCCCCCC)c4c5ccc6c(O)n(CCCC)c(O)c7ccc(c1c4c23)c5c76
InChIInChI=1S/C48H60N4O4/c1-5-9-13-15-17-19-25-49-37-29-35-41-36(48(56)52(47(35)55)28-12-8-4)30-38(50-26-20-18-16-14-10-6-2)43-32-22-24-34-40-33(45(53)51(46(34)54)27-11-7-3)23-21-31(39(32)40)42(37)44(41)43/h21-24,29-30,53-54H,5-20,25-28H2,1-4H3/b49-37+,50-38+
InChIKeyHPOQIWRTHBXYAN-RLJCTPROSA-N
XLogP10.78
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.03
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_pyridone_OH(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione?
The IUPAC name of 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione (CID 136744122) is 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione.
What is the SMILES notation for 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione?
The canonical SMILES for 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione is CCCCCCCC/N=c1\cc2c(=O)n(CCCC)c(=O)c3c/c(=N\CCCCCCCC)c4c5ccc6c(O)n(CCCC)c(O)c7ccc(c1c4c23)c5c76.
What is the InChIKey of 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione?
The InChIKey is HPOQIWRTHBXYAN-RLJCTPROSA-N. The full InChI is InChI=1S/C48H60N4O4/c1-5-9-13-15-17-19-25-49-37-29-35-41-36(48(56)52(47(35)55)28-12-8-4)30-38(50-26-20-18-16-14-10-6-2)43-32-22-24-34-40-33(45(53)51(46(34)54)27-11-7-3)23-21-31(39(32)40)42(37)44(41)43/h21-24,29-30,53-54H,5-20,25-28H2,1-4H3/b49-37+,50-38+.
What are the key properties of 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione?
7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione has a molecular weight of 757.03 g/mol, XLogP of 10.78, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione is sourced from PubChem (CID 136744122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).