dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium

C42H78N3O4+ — CID 10169659

IUPACdimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium
SMILESCCCCCC1OC1C/C=C/CCCCCCCC(=O)NCC[N+](C)(C)CCNC(=O)CCCCCCC/C=C/CC1OC1CCCCC
InChIInChI=1S/C42H77N3O4/c1-5-7-21-27-37-39(48-37)29-23-17-13-9-11-15-19-25-31-41(46)43-33-35-45(3,4)36-34-44-42(47)32-26-20-16-12-10-14-18-24-30-40-38(49-40)28-22-8-6-2/h17-18,23-24,37-40H,5-16,19-22,25-36H2,1-4H3,(H-,43,44,46,47)/p+1/b23-17+,24-18+
InChIKeyCEHGMQIPHSFXBW-GJHDBBOXSA-O
MW689.10 g/mol
LogP9.34
Rot. Bonds34

About dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium

dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium (PubChem CID 10169659) has the molecular formula C42H78N3O4+ and a molecular weight of 689.10 g/mol. Its IUPAC name is dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium
PubChem CID10169659
Molecular FormulaC42H78N3O4+
Molecular Weight689.10 g/mol
Exact Mass688.60
IUPAC Namedimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium
SMILESCCCCCC1OC1C/C=C/CCCCCCCC(=O)NCC[N+](C)(C)CCNC(=O)CCCCCCC/C=C/CC1OC1CCCCC
InChIInChI=1S/C42H77N3O4/c1-5-7-21-27-37-39(48-37)29-23-17-13-9-11-15-19-25-31-41(46)43-33-35-45(3,4)36-34-44-42(47)32-26-20-16-12-10-14-18-24-30-40-38(49-40)28-22-8-6-2/h17-18,23-24,37-40H,5-16,19-22,25-36H2,1-4H3,(H-,43,44,46,47)/p+1/b23-17+,24-18+
InChIKeyCEHGMQIPHSFXBW-GJHDBBOXSA-O
XLogP9.34
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.10
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium with MolForge

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Related Compounds

N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide
CID 123993358
N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
CID 87986994
N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
CID 87307707
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium (CID 10169659) is dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium is CCCCCC1OC1C/C=C/CCCCCCCC(=O)NCC[N+](C)(C)CCNC(=O)CCCCCCC/C=C/CC1OC1CCCCC.
What is the InChIKey of dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium?
The InChIKey is CEHGMQIPHSFXBW-GJHDBBOXSA-O. The full InChI is InChI=1S/C42H77N3O4/c1-5-7-21-27-37-39(48-37)29-23-17-13-9-11-15-19-25-31-41(46)43-33-35-45(3,4)36-34-44-42(47)32-26-20-16-12-10-14-18-24-30-40-38(49-40)28-22-8-6-2/h17-18,23-24,37-40H,5-16,19-22,25-36H2,1-4H3,(H-,43,44,46,47)/p+1/b23-17+,24-18+.
What are the key properties of dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium?
dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium has a molecular weight of 689.10 g/mol, XLogP of 9.34, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium is sourced from PubChem (CID 10169659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).