1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide

C68H97N9O15 — CID 159575625

IUPAC1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide
SMILESCCC(=O)CCCCCNC(=O)c1cc(C(=O)NCCCC(=O)CC)cc(C(=O)NCCCC(=O)CC)c1.CCC(=O)CCCNC(=O)c1cc(C(=O)NCCCC(=O)CC)cc(C(=O)NCCCC(=O)CC)c1.CNC(=O)c1cc(C(=O)NC)cc(C(=O)NC)c1
InChIInChI=1S/C29H43N3O6.C27H39N3O6.C12H15N3O3/c1-4-24(33)12-8-7-9-15-30-27(36)21-18-22(28(37)31-16-10-13-25(34)5-2)20-23(19-21)29(38)32-17-11-14-26(35)6-3;1-4-22(31)10-7-13-28-25(34)19-16-20(26(35)29-14-8-11-23(32)5-2)18-21(17-19)27(36)30-15-9-12-24(33)6-3;1-13-10(16)7-4-8(11(17)14-2)6-9(5-7)12(18)15-3/h18-20H,4-17H2,1-3H3,(H,30,36)(H,31,37)(H,32,38);16-18H,4-15H2,1-3H3,(H,28,34)(H,29,35)(H,30,36);4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyMIJGCYZRVIRCCO-UHFFFAOYSA-N
MW1280.57 g/mol
LogP6.85
Rot. Bonds41

About 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide

1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide (PubChem CID 159575625) has the molecular formula C68H97N9O15 and a molecular weight of 1280.57 g/mol. Its IUPAC name is 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide
PubChem CID159575625
Molecular FormulaC68H97N9O15
Molecular Weight1280.57 g/mol
Exact Mass1279.71
IUPAC Name1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide
SMILESCCC(=O)CCCCCNC(=O)c1cc(C(=O)NCCCC(=O)CC)cc(C(=O)NCCCC(=O)CC)c1.CCC(=O)CCCNC(=O)c1cc(C(=O)NCCCC(=O)CC)cc(C(=O)NCCCC(=O)CC)c1.CNC(=O)c1cc(C(=O)NC)cc(C(=O)NC)c1
InChIInChI=1S/C29H43N3O6.C27H39N3O6.C12H15N3O3/c1-4-24(33)12-8-7-9-15-30-27(36)21-18-22(28(37)31-16-10-13-25(34)5-2)20-23(19-21)29(38)32-17-11-14-26(35)6-3;1-4-22(31)10-7-13-28-25(34)19-16-20(26(35)29-14-8-11-23(32)5-2)18-21(17-19)27(36)30-15-9-12-24(33)6-3;1-13-10(16)7-4-8(11(17)14-2)6-9(5-7)12(18)15-3/h18-20H,4-17H2,1-3H3,(H,30,36)(H,31,37)(H,32,38);16-18H,4-15H2,1-3H3,(H,28,34)(H,29,35)(H,30,36);4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyMIJGCYZRVIRCCO-UHFFFAOYSA-N
XLogP6.85
TPSA364.32 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.57
LogP ≤ 56.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide with MolForge

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Related Compounds

[3,5-bis(methylcarbamoyl)benzoyl]azanide;methane;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(6-oxooctyl)benzene-1,3,5-tricarboxamide;tungsten
CID 161047342
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
N-(10-oxododecyl)acetamide
CID 164677162
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide
CID 153153765
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
N-(4-oxohexyl)octadecanamide
CID 90448629
N-(4-oxohexyl)pentadecanamide
CID 170421941
3,5-diamino-N-hexadecylbenzamide
CID 54469516
N-(5-amino-5-oxopentyl)-3,4,5-trifluorobenzamide
CID 103896382
methane;undecane-3,9-dione
CID 158816586
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide (CID 159575625) is 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide is CCC(=O)CCCCCNC(=O)c1cc(C(=O)NCCCC(=O)CC)cc(C(=O)NCCCC(=O)CC)c1.CCC(=O)CCCNC(=O)c1cc(C(=O)NCCCC(=O)CC)cc(C(=O)NCCCC(=O)CC)c1.CNC(=O)c1cc(C(=O)NC)cc(C(=O)NC)c1.
What is the InChIKey of 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide?
The InChIKey is MIJGCYZRVIRCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6.C27H39N3O6.C12H15N3O3/c1-4-24(33)12-8-7-9-15-30-27(36)21-18-22(28(37)31-16-10-13-25(34)5-2)20-23(19-21)29(38)32-17-11-14-26(35)6-3;1-4-22(31)10-7-13-28-25(34)19-16-20(26(35)29-14-8-11-23(32)5-2)18-21(17-19)27(36)30-15-9-12-24(33)6-3;1-13-10(16)7-4-8(11(17)14-2)6-9(5-7)12(18)15-3/h18-20H,4-17H2,1-3H3,(H,30,36)(H,31,37)(H,32,38);16-18H,4-15H2,1-3H3,(H,28,34)(H,29,35)(H,30,36);4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide?
1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide has a molecular weight of 1280.57 g/mol, XLogP of 6.85, 41 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-oxohexyl)-5-N-(6-oxooctyl)benzene-1,3,5-tricarboxamide;1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide;1-N,3-N,5-N-tris(4-oxohexyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 159575625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).