[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium

C22H33N4O3+ — CID 7336422

IUPAC[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@@H](C)/N=C(\c1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C22H32N4O3/c1-6-26(7-2)15-11-12-16(3)23-19(17-13-9-8-10-14-17)18-20(27)24(4)22(29)25(5)21(18)28/h8-10,13-14,16,18H,6-7,11-12,15H2,1-5H3/p+1/b23-19+/t16-/m1/s1
InChIKeySXMKICLSPMTDNS-IHIJCHFRSA-O
MW401.53 g/mol
LogP1.24
Rot. Bonds9

About [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium

[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium (PubChem CID 7336422) has the molecular formula C22H33N4O3+ and a molecular weight of 401.53 g/mol. Its IUPAC name is [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium
PubChem CID7336422
Molecular FormulaC22H33N4O3+
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@@H](C)/N=C(\c1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C22H32N4O3/c1-6-26(7-2)15-11-12-16(3)23-19(17-13-9-8-10-14-17)18-20(27)24(4)22(29)25(5)21(18)28/h8-10,13-14,16,18H,6-7,11-12,15H2,1-5H3/p+1/b23-19+/t16-/m1/s1
InChIKeySXMKICLSPMTDNS-IHIJCHFRSA-O
XLogP1.24
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium?
The IUPAC name of [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium (CID 7336422) is [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium.
What is the SMILES notation for [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium?
The canonical SMILES for [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium is CC[NH+](CC)CCC[C@@H](C)/N=C(\c1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium?
The InChIKey is SXMKICLSPMTDNS-IHIJCHFRSA-O. The full InChI is InChI=1S/C22H32N4O3/c1-6-26(7-2)15-11-12-16(3)23-19(17-13-9-8-10-14-17)18-20(27)24(4)22(29)25(5)21(18)28/h8-10,13-14,16,18H,6-7,11-12,15H2,1-5H3/p+1/b23-19+/t16-/m1/s1.
What are the key properties of [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium?
[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium has a molecular weight of 401.53 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium is sourced from PubChem (CID 7336422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).