dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide

C28H47N4O6+ — CID 123281655

IUPACdimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide
SMILESCC(=O)CCCC[NH+](C)C.CNC(=O)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)CO)cc1
InChIInChI=1S/C20H29N3O5.C8H17NO/c1-21-18(26)12-13-22-20(28)15-8-10-16(11-9-15)23-19(27)7-5-3-2-4-6-17(25)14-24;1-8(10)6-4-5-7-9(2)3/h8-11,24H,2-7,12-14H2,1H3,(H,21,26)(H,22,28)(H,23,27);4-7H2,1-3H3/p+1
InChIKeyDPXHRUQGVDAJNF-UHFFFAOYSA-O
MW535.71 g/mol
LogP1.28
Rot. Bonds18

About dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide

dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide (PubChem CID 123281655) has the molecular formula C28H47N4O6+ and a molecular weight of 535.71 g/mol. Its IUPAC name is dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Namedimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide
PubChem CID123281655
Molecular FormulaC28H47N4O6+
Molecular Weight535.71 g/mol
Exact Mass535.35
IUPAC Namedimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide
SMILESCC(=O)CCCC[NH+](C)C.CNC(=O)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)CO)cc1
InChIInChI=1S/C20H29N3O5.C8H17NO/c1-21-18(26)12-13-22-20(28)15-8-10-16(11-9-15)23-19(27)7-5-3-2-4-6-17(25)14-24;1-8(10)6-4-5-7-9(2)3/h8-11,24H,2-7,12-14H2,1H3,(H,21,26)(H,22,28)(H,23,27);4-7H2,1-3H3/p+1
InChIKeyDPXHRUQGVDAJNF-UHFFFAOYSA-O
XLogP1.28
TPSA146.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide?
The IUPAC name of dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide (CID 123281655) is dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide.
What is the SMILES notation for dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide?
The canonical SMILES for dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide is CC(=O)CCCC[NH+](C)C.CNC(=O)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)CO)cc1.
What is the InChIKey of dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide?
The InChIKey is DPXHRUQGVDAJNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O5.C8H17NO/c1-21-18(26)12-13-22-20(28)15-8-10-16(11-9-15)23-19(27)7-5-3-2-4-6-17(25)14-24;1-8(10)6-4-5-7-9(2)3/h8-11,24H,2-7,12-14H2,1H3,(H,21,26)(H,22,28)(H,23,27);4-7H2,1-3H3/p+1.
What are the key properties of dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide?
dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide has a molecular weight of 535.71 g/mol, XLogP of 1.28, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 123281655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).