acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)

C48H87N9O12 — CID 173123215

IUPACacetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)
SMILESC=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/3C14H25N3O2.3C2H4O2/c3*1-5-13(18)15-9-7-11(3)17-12(4)8-10-16-14(19)6-2;3*1-2(3)4/h3*5-6,11-12,17H,1-2,7-10H2,3-4H3,(H,15,18)(H,16,19);3*1H3,(H,3,4)
InChIKeyOFCVJVRIHZSFRU-UHFFFAOYSA-N
MW982.27 g/mol
LogP2.49
Rot. Bonds30

About acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)

acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide) (PubChem CID 173123215) has the molecular formula C48H87N9O12 and a molecular weight of 982.27 g/mol. Its IUPAC name is acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide).

Molecular Properties

Compound Nameacetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)
PubChem CID173123215
Molecular FormulaC48H87N9O12
Molecular Weight982.27 g/mol
Exact Mass981.65
IUPAC Nameacetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)
SMILESC=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/3C14H25N3O2.3C2H4O2/c3*1-5-13(18)15-9-7-11(3)17-12(4)8-10-16-14(19)6-2;3*1-2(3)4/h3*5-6,11-12,17H,1-2,7-10H2,3-4H3,(H,15,18)(H,16,19);3*1H3,(H,3,4)
InChIKeyOFCVJVRIHZSFRU-UHFFFAOYSA-N
XLogP2.49
TPSA322.59 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.27
LogP ≤ 52.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
acetic acid;N-(3-aminopropyl)prop-2-enamide
CID 173132431
N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide
CID 134438406
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
N-[2-(2-hydroxypropylamino)ethyl]prop-2-enamide
CID 104593753
(E)-2,5-dimethyl-N-(2-methylpropyl)-7-(prop-2-enoylamino)hept-2-enamide
CID 130380848
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[(3R)-3-hydroxy-3-phenylpropyl]prop-2-enamide
CID 166414439
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
N-[3-[di(propan-2-yl)amino]propyl]prop-2-enamide
CID 87733946

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)?
The IUPAC name of acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide) (CID 173123215) is acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide).
What is the SMILES notation for acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)?
The canonical SMILES for acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide) is C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.C=CC(=O)NCCC(C)NC(C)CCNC(=O)C=C.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)?
The InChIKey is OFCVJVRIHZSFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H25N3O2.3C2H4O2/c3*1-5-13(18)15-9-7-11(3)17-12(4)8-10-16-14(19)6-2;3*1-2(3)4/h3*5-6,11-12,17H,1-2,7-10H2,3-4H3,(H,15,18)(H,16,19);3*1H3,(H,3,4).
What are the key properties of acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide)?
acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide) has a molecular weight of 982.27 g/mol, XLogP of 2.49, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(N-[3-[4-(prop-2-enoylamino)butan-2-ylamino]butyl]prop-2-enamide) is sourced from PubChem (CID 173123215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).