N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide

C18H25N6O5+ — CID 57187004

IUPACN-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCN1CC[N+](CNC(=O)C=C)(C(NC(=O)C=C)NC(=O)C=C)C1=O
InChIInChI=1S/C18H24N6O5/c1-5-13(25)19-11-23-9-10-24(18(23)29,12-20-14(26)6-2)17(21-15(27)7-3)22-16(28)8-4/h5-8,17H,1-4,9-12H2,(H3-,19,20,21,22,25,26,27,28)/p+1
InChIKeyVMPZKQIUFAISKH-UHFFFAOYSA-O
MW405.44 g/mol
LogP-1.35
Rot. Bonds11

About N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide

N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide (PubChem CID 57187004) has the molecular formula C18H25N6O5+ and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide
PubChem CID57187004
Molecular FormulaC18H25N6O5+
Molecular Weight405.44 g/mol
Exact Mass405.19
IUPAC NameN-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCN1CC[N+](CNC(=O)C=C)(C(NC(=O)C=C)NC(=O)C=C)C1=O
InChIInChI=1S/C18H24N6O5/c1-5-13(25)19-11-23-9-10-24(18(23)29,12-20-14(26)6-2)17(21-15(27)7-3)22-16(28)8-4/h5-8,17H,1-4,9-12H2,(H3-,19,20,21,22,25,26,27,28)/p+1
InChIKeyVMPZKQIUFAISKH-UHFFFAOYSA-O
XLogP-1.35
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide (CID 57187004) is N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide is C=CC(=O)NCN1CC[N+](CNC(=O)C=C)(C(NC(=O)C=C)NC(=O)C=C)C1=O.
What is the InChIKey of N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide?
The InChIKey is VMPZKQIUFAISKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N6O5/c1-5-13(25)19-11-23-9-10-24(18(23)29,12-20-14(26)6-2)17(21-15(27)7-3)22-16(28)8-4/h5-8,17H,1-4,9-12H2,(H3-,19,20,21,22,25,26,27,28)/p+1.
What are the key properties of N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide?
N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide has a molecular weight of 405.44 g/mol, XLogP of -1.35, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[bis(prop-2-enoylamino)methyl]-2-oxo-3-[(prop-2-enoylamino)methyl]imidazolidin-3-ium-1-yl]methyl]prop-2-enamide is sourced from PubChem (CID 57187004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).